CID 2125341

151104-37-9

Structural Information

Molecular Formula
C9H10O4S
SMILES
CC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)O
InChI
InChI=1S/C9H10O4S/c1-6-3-4-7(14(2,12)13)5-8(6)9(10)11/h3-5H,1-2H3,(H,10,11)
InChIKey
KRVIUQHVAZLPNU-UHFFFAOYSA-N
Compound name
2-methyl-5-methylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

214.02998 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.037256 140.9
[M+Na]+ 237.019198 150.2
[M-H]- 213.022704 144.2
[M+NH4]+ 232.063803 159.6
[M+K]+ 252.993138 147.6
[M+H-H2O]+ 197.027240 136.0
[M+HCOO]- 259.028181 157.5
[M+CH3COO]- 273.043831 181.7
[M+Na-2H]- 235.004646 143.9
[M]+ 214.02943142 144.4
[M]- 214.03052858 144.4
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