CID 71683193

2-ethyl-5-methanesulfonylbenzoic acid

Structural Information

Molecular Formula
C10H12O4S
SMILES
CCC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)O
InChI
InChI=1S/C10H12O4S/c1-3-7-4-5-8(15(2,13)14)6-9(7)10(11)12/h4-6H,3H2,1-2H3,(H,11,12)
InChIKey
IQYUYUBXOSBGDU-UHFFFAOYSA-N
Compound name
2-ethyl-5-methylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

228.04562 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.052896 145.5
[M+Na]+ 251.034838 154.3
[M-H]- 227.038344 148.5
[M+NH4]+ 246.079443 163.6
[M+K]+ 267.008778 151.4
[M+H-H2O]+ 211.042880 140.3
[M+HCOO]- 273.043821 161.7
[M+CH3COO]- 287.059471 184.7
[M+Na-2H]- 249.020286 148.0
[M]+ 228.04507142 149.3
[M]- 228.04616858 149.3
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