CID 5011390

554404-08-9

Structural Information

Molecular Formula
C16H13ClN2O2S
SMILES
C1=CC=C(C=C1)CN2C3=C(C=C(C=C3)Cl)N=C2SCC(=O)O
InChI
InChI=1S/C16H13ClN2O2S/c17-12-6-7-14-13(8-12)18-16(22-10-15(20)21)19(14)9-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,20,21)
InChIKey
BGTKFCTXONQEGD-UHFFFAOYSA-N
Compound name
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

332.03864 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.04592 172.5
[M+Na]+ 355.02786 183.9
[M-H]- 331.03136 177.3
[M+NH4]+ 350.07246 187.7
[M+K]+ 371.00180 176.7
[M+H-H2O]+ 315.03590 165.6
[M+HCOO]- 377.03684 184.2
[M+CH3COO]- 391.05249 184.0
[M+Na-2H]- 353.01331 174.0
[M]+ 332.03809 179.7
[M]- 332.03919 179.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.