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 148.8
[M+Na]+ 251.03484 159.6
[M+NH4]+ 246.07944 155.3
[M+K]+ 267.00878 153.8
[M-H]- 227.03834 148.2
[M+Na-2H]- 249.02029 152.7
[M]+ 228.04507 150.5
[M]- 228.04617 150.5
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