CID 112056

4-methoxymandelic acid

Structural Information

Molecular Formula
C9H10O4
SMILES
COC1=CC=C(C=C1)C(C(=O)O)O
InChI
InChI=1S/C9H10O4/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5,8,10H,1H3,(H,11,12)
InChIKey
ITECRQOOEQWFPE-UHFFFAOYSA-N
Compound name
2-hydroxy-2-(4-methoxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

416
Patents

182.0579 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.06518 136.1
[M+Na]+ 205.04712 143.1
[M-H]- 181.05062 137.3
[M+NH4]+ 200.09172 154.5
[M+K]+ 221.02106 141.9
[M+H-H2O]+ 165.05516 130.7
[M+HCOO]- 227.05610 156.7
[M+CH3COO]- 241.07175 176.3
[M+Na-2H]- 203.03257 140.1
[M]+ 182.05735 136.4
[M]- 182.05845 136.4
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