CID 46853700

Gmg-43ac

Structural Information

Molecular Formula
C12H15NO4
SMILES
CC(=O)NC1=CC=C(C=C1)C[C@H](C(=O)O)OC
InChI
InChI=1S/C12H15NO4/c1-8(14)13-10-5-3-9(4-6-10)7-11(17-2)12(15)16/h3-6,11H,7H2,1-2H3,(H,13,14)(H,15,16)/t11-/m1/s1
InChIKey
DQUOOKMLOSPCLZ-LLVKDONJSA-N
Compound name
(2R)-3-(4-acetamidophenyl)-2-methoxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

85
Patents

237.10011 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.107386 152.6
[M+Na]+ 260.089328 158.0
[M-H]- 236.092834 154.8
[M+NH4]+ 255.133933 169.0
[M+K]+ 276.063268 156.9
[M+H-H2O]+ 220.097370 146.1
[M+HCOO]- 282.098311 174.0
[M+CH3COO]- 296.113961 192.4
[M+Na-2H]- 258.074776 154.6
[M]+ 237.09956142 153.7
[M]- 237.10065858 153.7
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