CID 54358

5-chloroprotocatechuate

Structural Information

Molecular Formula
C7H5ClO4
SMILES
C1=C(C=C(C(=C1O)O)Cl)C(=O)O
InChI
InChI=1S/C7H5ClO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h1-2,9-10H,(H,11,12)
InChIKey
GGUNECQLDCNDDY-UHFFFAOYSA-N
Compound name
3-chloro-4,5-dihydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

27
Patents

187.98764 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.99492 130.6
[M+Na]+ 210.97686 141.0
[M-H]- 186.98036 131.5
[M+NH4]+ 206.02146 149.7
[M+K]+ 226.95080 137.1
[M+H-H2O]+ 170.98490 127.4
[M+HCOO]- 232.98584 147.0
[M+CH3COO]- 247.00149 173.3
[M+Na-2H]- 208.96231 134.9
[M]+ 187.98709 131.9
[M]- 187.98819 131.9
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