CID 18459651

3-chloro-4-(hydroxymethyl)benzoic acid

Structural Information

Molecular Formula
C8H7ClO3
SMILES
C1=CC(=C(C=C1C(=O)O)Cl)CO
InChI
InChI=1S/C8H7ClO3/c9-7-3-5(8(11)12)1-2-6(7)4-10/h1-3,10H,4H2,(H,11,12)
InChIKey
FPXVJBXREBFMGY-UHFFFAOYSA-N
Compound name
3-chloro-4-(hydroxymethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

186.00838 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.01566 132.7
[M+Na]+ 208.99760 142.3
[M-H]- 185.00110 134.4
[M+NH4]+ 204.04220 152.4
[M+K]+ 224.97154 138.4
[M+H-H2O]+ 169.00564 129.0
[M+HCOO]- 231.00658 150.1
[M+CH3COO]- 245.02223 175.3
[M+Na-2H]- 206.98305 137.6
[M]+ 186.00783 134.3
[M]- 186.00893 134.3
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