CID 20462856

4-chloro-3-formylbenzenesulfonic acid

Structural Information

Molecular Formula
C7H5ClO4S
SMILES
C1=CC(=C(C=C1S(=O)(=O)O)C=O)Cl
InChI
InChI=1S/C7H5ClO4S/c8-7-2-1-6(13(10,11)12)3-5(7)4-9/h1-4H,(H,10,11,12)
InChIKey
FKBTZADMCXPVSF-UHFFFAOYSA-N
Compound name
4-chloro-3-formylbenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

100
Patents

219.9597 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.96698 137.7
[M+Na]+ 242.94892 148.8
[M-H]- 218.95242 141.4
[M+NH4]+ 237.99352 157.1
[M+K]+ 258.92286 144.3
[M+H-H2O]+ 202.95696 134.1
[M+HCOO]- 264.95790 151.5
[M+CH3COO]- 278.97355 178.7
[M+Na-2H]- 240.93437 142.4
[M]+ 219.95915 142.9
[M]- 219.96025 142.9
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