PubChemLite - 1,1'-(1,3-phenylene)bis(3-(3-(trifluoromethyl)phenyl)urea) (C22H16F6N4O2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)NC(=O)NC2=CC(=CC=C2)NC(=O)NC3=CC=CC(=C3)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C22H16F6N4O2/c23-21(24,25)13-4-1-6-15(10-13)29-19(33)31-17-8-3-9-18(12-17)32-20(34)30-16-7-2-5-14(11-16)22(26,27)28/h1-12H,(H2,29,31,33)(H2,30,32,34)

InChIKey

CCXXIGJVJZBRKN-UHFFFAOYSA-N

Compound name

1-[3-(trifluoromethyl)phenyl]-3-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea

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]+	483.12502	205.9
[M+Na]+	505.10696	211.0
[M-H]-	481.11046	207.7
[M+NH4]+	500.15156	211.6
[M+K]+	521.08090	204.9
[M+H-H2O]+	465.11500	190.9
[M+HCOO]-	527.11594	221.9
[M+CH3COO]-	541.13159	243.0
[M+Na-2H]-	503.09241	208.3
[M]+	482.11719	195.8
[M]-	482.11829	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.12502

205.9

[M+Na]+

505.10696

211.0

[M-H]-

481.11046

207.7

[M+NH4]+

500.15156

211.6

[M+K]+

521.08090

204.9

[M+H-H2O]+

465.11500

190.9

[M+HCOO]-

527.11594

221.9

[M+CH3COO]-

541.13159

243.0

[M+Na-2H]-

503.09241

208.3

[M]+

482.11719

195.8

[M]-

482.11829

195.8

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

1,1'-(1,3-phenylene)bis(3-(3-(trifluoromethyl)phenyl)urea)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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