CID 55279134

1258540-34-9

Structural Information

Molecular Formula
C8H7ClO4S
SMILES
C1=CC(=CC(=C1)C(=O)O)CS(=O)(=O)Cl
InChI
InChI=1S/C8H7ClO4S/c9-14(12,13)5-6-2-1-3-7(4-6)8(10)11/h1-4H,5H2,(H,10,11)
InChIKey
XQIDIUNHDHXJJN-UHFFFAOYSA-N
Compound name
3-(chlorosulfonylmethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

233.97536 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.98264 142.3
[M+Na]+ 256.96458 151.9
[M-H]- 232.96808 145.5
[M+NH4]+ 252.00918 160.8
[M+K]+ 272.93852 147.6
[M+H-H2O]+ 216.97262 138.4
[M+HCOO]- 278.97356 154.8
[M+CH3COO]- 292.98921 181.3
[M+Na-2H]- 254.95003 146.2
[M]+ 233.97481 147.0
[M]- 233.97591 147.0
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