CID 4962583

261924-94-1

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

113
Patents

214.02998 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.037256 142.1
[M+Na]+ 237.019198 150.5
[M-H]- 213.022704 144.9
[M+NH4]+ 232.063803 160.5
[M+K]+ 252.993138 147.8
[M+H-H2O]+ 197.027240 136.9
[M+HCOO]- 259.028181 158.7
[M+CH3COO]- 273.043831 180.5
[M+Na-2H]- 235.004646 145.6
[M]+ 214.02943142 145.1
[M]- 214.03052858 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