CID 2329132

2-chloro-5-(methylsulphonyl)benzoic acid

Structural Information

Molecular Formula
C8H7ClO4S
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)Cl)C(=O)O
InChI
InChI=1S/C8H7ClO4S/c1-14(12,13)5-2-3-7(9)6(4-5)8(10)11/h2-4H,1H3,(H,10,11)
InChIKey
SKWDIXBVQATQSG-UHFFFAOYSA-N
Compound name
2-chloro-5-methylsulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

525
Patents

233.97536 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.98264 141.3
[M+Na]+ 256.96458 151.7
[M-H]- 232.96808 144.9
[M+NH4]+ 252.00918 160.1
[M+K]+ 272.93852 147.5
[M+H-H2O]+ 216.97262 137.7
[M+HCOO]- 278.97356 153.8
[M+CH3COO]- 292.98921 182.5
[M+Na-2H]- 254.95003 144.6
[M]+ 233.97481 146.4
[M]- 233.97591 146.4
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

No patent data available for this compound.