CID 3429835

730248-95-0

Structural Information

Molecular Formula
C16H13N3O2S
SMILES
CC1=C(C2=NC3=CC=CC=C3N2C(=C1)SC(C)C(=O)O)C#N
InChI
InChI=1S/C16H13N3O2S/c1-9-7-14(22-10(2)16(20)21)19-13-6-4-3-5-12(13)18-15(19)11(9)8-17/h3-7,10H,1-2H3,(H,20,21)
InChIKey
CAUUPVQSWSYRID-UHFFFAOYSA-N
Compound name
2-(4-cyano-3-methylpyrido[1,2-a]benzimidazol-1-yl)sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

311.07285 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.08013 177.7
[M+Na]+ 334.06207 190.5
[M-H]- 310.06557 179.3
[M+NH4]+ 329.10667 192.2
[M+K]+ 350.03601 183.5
[M+H-H2O]+ 294.07011 164.5
[M+HCOO]- 356.07105 187.9
[M+CH3COO]- 370.08670 187.1
[M+Na-2H]- 332.04752 178.0
[M]+ 311.07230 177.9
[M]- 311.07340 177.9
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.