CID 753840

2-[(4-methylquinolin-2-yl)sulfanyl]acetic acid

Structural Information

Molecular Formula
C12H11NO2S
SMILES
CC1=CC(=NC2=CC=CC=C12)SCC(=O)O
InChI
InChI=1S/C12H11NO2S/c1-8-6-11(16-7-12(14)15)13-10-5-3-2-4-9(8)10/h2-6H,7H2,1H3,(H,14,15)
InChIKey
LYRXFOXCAABCMR-UHFFFAOYSA-N
Compound name
2-(4-methylquinolin-2-yl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

4
Patents

233.05106 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.05834 147.9
[M+Na]+ 256.04028 157.0
[M-H]- 232.04378 150.2
[M+NH4]+ 251.08488 165.7
[M+K]+ 272.01422 152.6
[M+H-H2O]+ 216.04832 141.6
[M+HCOO]- 278.04926 163.1
[M+CH3COO]- 292.06491 187.9
[M+Na-2H]- 254.02573 152.1
[M]+ 233.05051 151.0
[M]- 233.05161 151.0
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

patents stripe