CID 6364617

Bz-ala-ome

Structural Information

Molecular Formula
C11H13NO3
SMILES
C[C@@H](C(=O)OC)NC(=O)C1=CC=CC=C1
InChI
InChI=1S/C11H13NO3/c1-8(11(14)15-2)12-10(13)9-6-4-3-5-7-9/h3-8H,1-2H3,(H,12,13)/t8-/m0/s1
InChIKey
QRDFLIILGVFYCF-QMMMGPOBSA-N
Compound name
methyl (2S)-2-benzamidopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

71
Patents

207.08954 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.096816 145.6
[M+Na]+ 230.078758 151.1
[M-H]- 206.082264 149.0
[M+NH4]+ 225.123363 163.8
[M+K]+ 246.052698 150.5
[M+H-H2O]+ 190.086800 139.1
[M+HCOO]- 252.087741 168.6
[M+CH3COO]- 266.103391 187.8
[M+Na-2H]- 228.064206 149.3
[M]+ 207.08899142 146.3
[M]- 207.09008858 146.3
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