CID 376763

54755-77-0

Structural Information

Molecular Formula
C12H15NO4
SMILES
COC(=O)CCNC(=O)OCC1=CC=CC=C1
InChI
InChI=1S/C12H15NO4/c1-16-11(14)7-8-13-12(15)17-9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,13,15)
InChIKey
LWSYHFSVQUXZJI-UHFFFAOYSA-N
Compound name
methyl 3-(phenylmethoxycarbonylamino)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

77
Patents

237.10011 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.107386 153.0
[M+Na]+ 260.089328 158.2
[M-H]- 236.092834 156.1
[M+NH4]+ 255.133933 170.0
[M+K]+ 276.063268 157.5
[M+H-H2O]+ 220.097370 145.9
[M+HCOO]- 282.098311 176.9
[M+CH3COO]- 296.113961 191.4
[M+Na-2H]- 258.074776 157.4
[M]+ 237.09956142 156.0
[M]- 237.10065858 156.0
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