PubChemLite - 1,3-bis[4-[5-(trifluoromethyl)-1h-benzimidazol-2-yl]phenyl]urea (C29H18F6N6O)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=NC3=C(N2)C=C(C=C3)C(F)(F)F)NC(=O)NC4=CC=C(C=C4)C5=NC6=C(N5)C=C(C=C6)C(F)(F)F

InChI

InChI=1S/C29H18F6N6O/c30-28(31,32)17-5-11-21-23(13-17)40-25(38-21)15-1-7-19(8-2-15)36-27(42)37-20-9-3-16(4-10-20)26-39-22-12-6-18(29(33,34)35)14-24(22)41-26/h1-14H,(H,38,40)(H,39,41)(H2,36,37,42)

InChIKey

XDRITBUGCUCJPA-UHFFFAOYSA-N

Compound name

1,3-bis[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]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]+	581.15193	227.3
[M+Na]+	603.13387	237.2
[M-H]-	579.13737	229.8
[M+NH4]+	598.17847	229.1
[M+K]+	619.10781	225.7
[M+H-H2O]+	563.14191	212.0
[M+HCOO]-	625.14285	236.1
[M+CH3COO]-	639.15850	231.8
[M+Na-2H]-	601.11932	229.1
[M]+	580.14410	221.8
[M]-	580.14520	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.15193

227.3

[M+Na]+

603.13387

237.2

[M-H]-

579.13737

229.8

[M+NH4]+

598.17847

229.1

[M+K]+

619.10781

225.7

[M+H-H2O]+

563.14191

212.0

[M+HCOO]-

625.14285

236.1

[M+CH3COO]-

639.15850

231.8

[M+Na-2H]-

601.11932

229.1

[M]+

580.14410

221.8

[M]-

580.14520

221.8

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

1,3-bis[4-[5-(trifluoromethyl)-1h-benzimidazol-2-yl]phenyl]urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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