CID 22597779

4-ethyl-3-methanesulfonylbenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

228.04562 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.05290 145.5
[M+Na]+ 251.03484 154.3
[M-H]- 227.03834 148.5
[M+NH4]+ 246.07944 163.6
[M+K]+ 267.00878 151.4
[M+H-H2O]+ 211.04288 140.3
[M+HCOO]- 273.04382 161.7
[M+CH3COO]- 287.05947 184.7
[M+Na-2H]- 249.02029 148.0
[M]+ 228.04507 149.3
[M]- 228.04617 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