CID 10299

4-chloromandelic acid

Structural Information

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

2D Structure

compound 2d structure
5
Annotation Hits

7
References

1573
Patents

186.00838 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.015656 133.1
[M+Na]+ 208.997598 141.6
[M-H]- 185.001104 134.5
[M+NH4]+ 204.042203 152.4
[M+K]+ 224.971538 138.0
[M+H-H2O]+ 169.005640 129.3
[M+HCOO]- 231.006581 149.5
[M+CH3COO]- 245.022231 175.1
[M+Na-2H]- 206.983046 137.5
[M]+ 186.00783142 133.8
[M]- 186.00892858 133.8
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