PubChemLite - 3-(4-(1,1,1,3,3,3-hexafluoro-2-(4-(3-(trifluoromethyl)-3h-diazirin-3-yl)phenyl)propan-2-yl)phenyl)-3-(trifluoromethyl)-3h-diazirine (C19H8F12N4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2(N=N2)C(F)(F)F)C(C3=CC=C(C=C3)C4(N=N4)C(F)(F)F)(C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C19H8F12N4/c20-16(21,22)13(17(23,24)25,9-1-5-11(6-2-9)14(32-33-14)18(26,27)28)10-3-7-12(8-4-10)15(34-35-15)19(29,30)31/h1-8H

InChIKey

QXXHEEMAEWJQMK-UHFFFAOYSA-N

Compound name

3-[4-[1,1,1,3,3,3-hexafluoro-2-[4-[3-(trifluoromethyl)diazirin-3-yl]phenyl]propan-2-yl]phenyl]-3-(trifluoromethyl)diazirine

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	521.06298	198.5
[M+Na]+	543.04492	207.7
[M-H]-	519.04842	193.4
[M+NH4]+	538.08952	193.8
[M+K]+	559.01886	202.4
[M+H-H2O]+	503.05296	182.7
[M+HCOO]-	565.05390	198.5
[M+CH3COO]-	579.06955	240.2
[M+Na-2H]-	541.03037	202.2
[M]+	520.05515	190.0
[M]-	520.05625	190.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.06298

198.5

[M+Na]+

543.04492

207.7

[M-H]-

519.04842

193.4

[M+NH4]+

538.08952

193.8

[M+K]+

559.01886

202.4

[M+H-H2O]+

503.05296

182.7

[M+HCOO]-

565.05390

198.5

[M+CH3COO]-

579.06955

240.2

[M+Na-2H]-

541.03037

202.2

[M]+

520.05515

190.0

[M]-

520.05625

190.0

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

3-(4-(1,1,1,3,3,3-hexafluoro-2-(4-(3-(trifluoromethyl)-3h-diazirin-3-yl)phenyl)propan-2-yl)phenyl)-3-(trifluoromethyl)-3h-diazirine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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