CID 3069280

84502-13-6

Structural Information

Molecular Formula
C21H16BrClN4OS
SMILES
C1=CC(=CC=C1NC(=S)NC2=CC=C(C=C2)Br)OCC3=NC4=C(N3)C=C(C=C4)Cl
InChI
InChI=1S/C21H16BrClN4OS/c22-13-1-4-15(5-2-13)24-21(29)25-16-6-8-17(9-7-16)28-12-20-26-18-10-3-14(23)11-19(18)27-20/h1-11H,12H2,(H,26,27)(H2,24,25,29)
InChIKey
RPLJGVCJYBWQGV-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-[4-[(6-chloro-1H-benzimidazol-2-yl)methoxy]phenyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.99167 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.99895 192.7
[M+Na]+ 508.98089 205.0
[M-H]- 484.98439 202.5
[M+NH4]+ 504.02549 205.0
[M+K]+ 524.95483 188.8
[M+H-H2O]+ 468.98893 190.9
[M+HCOO]- 530.98987 204.2
[M+CH3COO]- 545.00552 203.9
[M+Na-2H]- 506.96634 197.2
[M]+ 485.99112 215.1
[M]- 485.99222 215.1
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.