CID 13531453

27886-58-4

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

1
References

8691
Patents

191.9648 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.972076 131.8
[M+Na]+ 214.954018 142.4
[M-H]- 190.957524 135.3
[M+NH4]+ 209.998623 152.3
[M+K]+ 230.927958 138.2
[M+H-H2O]+ 174.962060 128.3
[M+HCOO]- 236.963001 145.5
[M+CH3COO]- 250.978651 173.2
[M+Na-2H]- 212.939466 137.4
[M]+ 191.96425142 135.5
[M]- 191.96534858 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