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

29
Patents

247.99101 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.99829 145.9
[M+Na]+ 270.98023 155.8
[M-H]- 246.98373 149.3
[M+NH4]+ 266.02483 164.1
[M+K]+ 286.95417 151.4
[M+H-H2O]+ 230.98827 142.0
[M+HCOO]- 292.98921 158.0
[M+CH3COO]- 307.00486 185.5
[M+Na-2H]- 268.96568 148.7
[M]+ 247.99046 151.3
[M]- 247.99156 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