CID 3069265

84483-97-6

Structural Information

Molecular Formula
C21H17ClN4OS
SMILES
C1=CC=C2C(=C1)NC(=N2)COC3=CC=C(C=C3)NC(=S)NC4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H17ClN4OS/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
XNJJKOZBWNDSIB-UHFFFAOYSA-N
Compound name
1-[4-(1H-benzimidazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.08115 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.08843 191.1
[M+Na]+ 431.07037 200.2
[M-H]- 407.07387 198.5
[M+NH4]+ 426.11497 202.2
[M+K]+ 447.04431 190.9
[M+H-H2O]+ 391.07841 182.5
[M+HCOO]- 453.07935 204.5
[M+CH3COO]- 467.09500 200.5
[M+Na-2H]- 429.05582 194.7
[M]+ 408.08060 195.0
[M]- 408.08170 195.0
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.