CID 10943052

(2s,3s)-3-hydroxy-2-methyl-3-phenylpropanoic acid

Structural Information

Molecular Formula
C10H12O3
SMILES
C[C@@H]([C@@H](C1=CC=CC=C1)O)C(=O)O
InChI
InChI=1S/C10H12O3/c1-7(10(12)13)9(11)8-5-3-2-4-6-8/h2-7,9,11H,1H3,(H,12,13)/t7-,9-/m0/s1
InChIKey
JWISPMMVFLKFMW-CBAPKCEASA-N
Compound name
(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

180.07864 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.08592 138.7
[M+Na]+ 203.06786 144.2
[M-H]- 179.07136 139.4
[M+NH4]+ 198.11246 156.9
[M+K]+ 219.04180 142.7
[M+H-H2O]+ 163.07590 133.2
[M+HCOO]- 225.07684 157.8
[M+CH3COO]- 239.09249 177.0
[M+Na-2H]- 201.05331 141.6
[M]+ 180.07809 136.9
[M]- 180.07919 136.9
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