CID 6923379

(+)-o-acetyl-l-mandelic acid

Structural Information

Molecular Formula
C10H10O4
SMILES
CC(=O)O[C@@H](C1=CC=CC=C1)C(=O)O
InChI
InChI=1S/C10H10O4/c1-7(11)14-9(10(12)13)8-5-3-2-4-6-8/h2-6,9H,1H3,(H,12,13)/t9-/m0/s1
InChIKey
OBCUSTCTKLTMBX-VIFPVBQESA-N
Compound name
(2S)-2-acetyloxy-2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

5
References

1264
Patents

194.0579 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.065176 139.6
[M+Na]+ 217.047118 145.9
[M-H]- 193.050624 141.9
[M+NH4]+ 212.091723 157.9
[M+K]+ 233.021058 145.2
[M+H-H2O]+ 177.055160 133.8
[M+HCOO]- 239.056101 160.7
[M+CH3COO]- 253.071751 180.1
[M+Na-2H]- 215.032566 143.1
[M]+ 194.05735142 140.4
[M]- 194.05844858 140.4
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