CID 3069264

N-(4-(1h-benzimidazol-2-ylmethoxy)phenyl)-n'-(4-bromophenyl)thiourea

Structural Information

Molecular Formula
C21H17BrN4OS
SMILES
C1=CC=C2C(=C1)NC(=N2)COC3=CC=C(C=C3)NC(=S)NC4=CC=C(C=C4)Br
InChI
InChI=1S/C21H17BrN4OS/c22-14-5-7-15(8-6-14)23-21(28)24-16-9-11-17(12-10-16)27-13-20-25-18-3-1-2-4-19(18)26-20/h1-12H,13H2,(H,25,26)(H2,23,24,28)
InChIKey
GHBOHXCCNNVCLP-UHFFFAOYSA-N
Compound name
1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-bromophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.03064 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.03792 187.6
[M+Na]+ 475.01986 192.3
[M+NH4]+ 470.06446 191.8
[M+K]+ 490.99380 190.1
[M-H]- 451.02336 192.1
[M+Na-2H]- 473.00531 194.0
[M]+ 452.03009 188.8
[M]- 452.03119 188.8
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.