CID 3018322

3-chloro-4-hydroxymandelic acid

Structural Information

Molecular Formula
C8H7ClO4
SMILES
C1=CC(=C(C=C1C(C(=O)O)O)Cl)O
InChI
InChI=1S/C8H7ClO4/c9-5-3-4(1-2-6(5)10)7(11)8(12)13/h1-3,7,10-11H,(H,12,13)
InChIKey
VDBWQCRJTMKEMJ-UHFFFAOYSA-N
Compound name
2-(3-chloro-4-hydroxyphenyl)-2-hydroxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

85
Patents

202.00328 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.010556 135.6
[M+Na]+ 224.992498 144.4
[M-H]- 200.996004 136.0
[M+NH4]+ 220.037103 153.7
[M+K]+ 240.966438 140.7
[M+H-H2O]+ 185.000540 132.1
[M+HCOO]- 247.001481 150.7
[M+CH3COO]- 261.017131 176.0
[M+Na-2H]- 222.977946 138.8
[M]+ 202.00273142 136.2
[M]- 202.00382858 136.2
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