CID 43209620

1042811-55-1

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 159.2
[M+Na]+ 302.04574 166.9
[M-H]- 278.04924 161.1
[M+NH4]+ 297.09034 174.4
[M+K]+ 318.01968 163.3
[M+H-H2O]+ 262.05378 152.8
[M+HCOO]- 324.05472 172.1
[M+CH3COO]- 338.07037 193.7
[M+Na-2H]- 300.03119 163.6
[M]+ 279.05597 162.6
[M]- 279.05707 162.6
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.