PubChemLite - 69145-32-0 (C20H20F6N6O4)

Structural Information

Molecular Formula

SMILES

CCCNC1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)N=NC2=C(C(=CC(=C2)C(F)(F)F)[N+](=O)[O-])NCCC

InChI

InChI=1S/C20H20F6N6O4/c1-3-5-27-17-13(7-11(19(21,22)23)9-15(17)31(33)34)29-30-14-8-12(20(24,25)26)10-16(32(35)36)18(14)28-6-4-2/h7-10,27-28H,3-6H2,1-2H3

InChIKey

MBVYYAKNHLRTGO-UHFFFAOYSA-N

Compound name

2-nitro-6-[[3-nitro-2-(propylamino)-5-(trifluoromethyl)phenyl]diazenyl]-N-propyl-4-(trifluoromethyl)aniline

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]+	523.15228	208.3
[M+Na]+	545.13422	257.3
[M-H]-	521.13772	253.7
[M+NH4]+	540.17882	250.5
[M+K]+	561.10816	200.2
[M+H-H2O]+	505.14226	202.3
[M+HCOO]-	567.14320	263.5
[M+CH3COO]-	581.15885	246.8
[M+Na-2H]-	543.11967	215.4
[M]+	522.14445	225.7
[M]-	522.14555	225.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

523.15228

208.3

[M+Na]+

545.13422

257.3

[M-H]-

521.13772

253.7

[M+NH4]+

540.17882

250.5

[M+K]+

561.10816

200.2

[M+H-H2O]+

505.14226

202.3

[M+HCOO]-

567.14320

263.5

[M+CH3COO]-

581.15885

246.8

[M+Na-2H]-

543.11967

215.4

[M]+

522.14445

225.7

[M]-

522.14555

225.7

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

69145-32-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe