CID 77538

(4-tolylsulphonyl)acetic acid

Structural Information

Molecular Formula
C9H10O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)CC(=O)O
InChI
InChI=1S/C9H10O4S/c1-7-2-4-8(5-3-7)14(12,13)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey
AQDHXMBUTDLAMD-UHFFFAOYSA-N
Compound name
2-(4-methylphenyl)sulfonylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

135
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

literature stripe

Patent stripe

patents stripe