CID 12111893

127744-27-8

Structural Information

Molecular Formula
C10H12O4
SMILES
C1=CC=C(C=C1)COC[C@@H](C(=O)O)O
InChI
InChI=1S/C10H12O4/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,13)/t9-/m0/s1
InChIKey
LYSUHDDCSREYHC-VIFPVBQESA-N
Compound name
(2S)-2-hydroxy-3-phenylmethoxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

155
Patents

196.07356 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.08084 141.5
[M+Na]+ 219.06278 147.1
[M-H]- 195.06628 142.1
[M+NH4]+ 214.10738 159.0
[M+K]+ 235.03672 145.7
[M+H-H2O]+ 179.07082 135.6
[M+HCOO]- 241.07176 161.8
[M+CH3COO]- 255.08741 178.1
[M+Na-2H]- 217.04823 145.6
[M]+ 196.07301 141.7
[M]- 196.07411 141.7
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