CID 60890294

2-(2-methylbenzenesulfonyl)acetic acid

Structural Information

Molecular Formula
C9H10O4S
SMILES
CC1=CC=CC=C1S(=O)(=O)CC(=O)O
InChI
InChI=1S/C9H10O4S/c1-7-4-2-3-5-8(7)14(12,13)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey
NCZQAXMIGPHWON-UHFFFAOYSA-N
Compound name
2-(2-methylphenyl)sulfonylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

214.02998 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.03726 142.1
[M+Na]+ 237.01920 150.5
[M-H]- 213.02270 144.9
[M+NH4]+ 232.06380 160.5
[M+K]+ 252.99314 147.8
[M+H-H2O]+ 197.02724 136.9
[M+HCOO]- 259.02818 158.7
[M+CH3COO]- 273.04383 180.5
[M+Na-2H]- 235.00465 145.6
[M]+ 214.02943 145.1
[M]- 214.03053 145.1
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

patents stripe