CID 3016594

2-chloro-4-sulfobenzoic acid

Structural Information

Molecular Formula
C7H5ClO5S
SMILES
C1=CC(=C(C=C1S(=O)(=O)O)Cl)C(=O)O
InChI
InChI=1S/C7H5ClO5S/c8-6-3-4(14(11,12)13)1-2-5(6)7(9)10/h1-3H,(H,9,10)(H,11,12,13)
InChIKey
ZTRKCBFXSUUQGS-UHFFFAOYSA-N
Compound name
2-chloro-4-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

235.95462 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.961896 140.0
[M+Na]+ 258.943838 150.1
[M-H]- 234.947344 142.3
[M+NH4]+ 253.988443 157.9
[M+K]+ 274.917778 145.9
[M+H-H2O]+ 218.951880 136.6
[M+HCOO]- 280.952821 151.5
[M+CH3COO]- 294.968471 179.3
[M+Na-2H]- 256.929286 143.6
[M]+ 235.95407142 144.3
[M]- 235.95516858 144.3
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