CID 3069278

84494-46-2

Structural Information

Molecular Formula
C27H21ClN4OS
SMILES
C1=CC=C(C=C1)C2=CC=CC=C2NC(=S)NC3=CC=C(C=C3)OCC4=NC5=C(N4)C=C(C=C5)Cl
InChI
InChI=1S/C27H21ClN4OS/c28-19-10-15-24-25(16-19)31-26(30-24)17-33-21-13-11-20(12-14-21)29-27(34)32-23-9-5-4-8-22(23)18-6-2-1-3-7-18/h1-16H,17H2,(H,30,31)(H2,29,32,34)
InChIKey
IQNBIUWKUHBXBS-UHFFFAOYSA-N
Compound name
1-[4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]phenyl]-3-(2-phenylphenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

484.11246 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 485.11974 211.1
[M+Na]+ 507.10168 219.6
[M-H]- 483.10518 221.2
[M+NH4]+ 502.14628 218.6
[M+K]+ 523.07562 209.1
[M+H-H2O]+ 467.10972 201.0
[M+HCOO]- 529.11066 223.6
[M+CH3COO]- 543.12631 219.0
[M+Na-2H]- 505.08713 213.6
[M]+ 484.11191 214.9
[M]- 484.11301 214.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.