CID 288021

3-(chlorosulfonyl)-4-ethylbenzoic acid

Structural Information

Molecular Formula
C9H9ClO4S
SMILES
CCC1=C(C=C(C=C1)C(=O)O)S(=O)(=O)Cl
InChI
InChI=1S/C9H9ClO4S/c1-2-6-3-4-7(9(11)12)5-8(6)15(10,13)14/h3-5H,2H2,1H3,(H,11,12)
InChIKey
SKNKEPXGRHVXFL-UHFFFAOYSA-N
Compound name
3-chlorosulfonyl-4-ethylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

247.99101 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.998286 145.9
[M+Na]+ 270.980228 155.8
[M-H]- 246.983734 149.3
[M+NH4]+ 266.024833 164.1
[M+K]+ 286.954168 151.4
[M+H-H2O]+ 230.988270 142.0
[M+HCOO]- 292.989211 158.0
[M+CH3COO]- 307.004861 185.5
[M+Na-2H]- 268.965676 148.7
[M]+ 247.99046142 151.3
[M]- 247.99155858 151.3
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