CID 43209620

2-(quinolin-2-ylmethanesulfonyl)propanoic acid

Structural Information

Molecular Formula
C13H13NO4S
SMILES
CC(C(=O)O)S(=O)(=O)CC1=NC2=CC=CC=C2C=C1
InChI
InChI=1S/C13H13NO4S/c1-9(13(15)16)19(17,18)8-11-7-6-10-4-2-3-5-12(10)14-11/h2-7,9H,8H2,1H3,(H,15,16)
InChIKey
OWRYWANCVSOSJK-UHFFFAOYSA-N
Compound name
2-(quinolin-2-ylmethylsulfonyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.05652 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.06380 159.3
[M+Na]+ 302.04574 170.5
[M+NH4]+ 297.09034 165.6
[M+K]+ 318.01968 164.4
[M-H]- 278.04924 158.8
[M+Na-2H]- 300.03119 163.8
[M]+ 279.05597 161.0
[M]- 279.05707 161.0
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.