CID 7400

4-chlorobenzenesulfonic acid

Structural Information

Molecular Formula
C6H5ClO3S
SMILES
C1=CC(=CC=C1S(=O)(=O)O)Cl
InChI
InChI=1S/C6H5ClO3S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,(H,8,9,10)
InChIKey
RJWBTWIBUIGANW-UHFFFAOYSA-N
Compound name
4-chlorobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

26
References

33998
Patents

191.9648 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.97208 131.8
[M+Na]+ 214.95402 142.4
[M-H]- 190.95752 135.3
[M+NH4]+ 209.99862 152.3
[M+K]+ 230.92796 138.2
[M+H-H2O]+ 174.96206 128.3
[M+HCOO]- 236.96300 145.5
[M+CH3COO]- 250.97865 173.2
[M+Na-2H]- 212.93947 137.4
[M]+ 191.96425 135.5
[M]- 191.96535 135.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe