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 186.8
[M+Na]+ 475.01986 197.5
[M-H]- 451.02336 196.4
[M+NH4]+ 470.06446 199.2
[M+K]+ 490.99380 182.4
[M+H-H2O]+ 435.02790 184.4
[M+HCOO]- 497.02884 202.6
[M+CH3COO]- 511.04449 198.0
[M+Na-2H]- 473.00531 192.3
[M]+ 452.03009 206.7
[M]- 452.03119 206.7
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.