CID 91514

N-benzoyl-d-alanine

Structural Information

Molecular Formula

C₁₀H₁₁NO₃

SMILES

C[C@H](C(=O)O)NC(=O)C1=CC=CC=C1

InChI

InChI=1S/C10H11NO3/c1-7(10(13)14)11-9(12)8-5-3-2-4-6-8/h2-7H,1H3,(H,11,12)(H,13,14)/t7-/m1/s1

InChIKey

UAQVHNZEONHPQG-SSDOTTSWSA-N

Compound name

(2R)-2-benzamidopropanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 67
References: 942
Patents: 193.0739 Da
Monoisotopic Mass: 1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	194.081176	141.2
[M+Na]+	216.063118	146.6
[M-H]-	192.066624	143.4
[M+NH4]+	211.107723	159.2
[M+K]+	232.037058	145.4
[M+H-H2O]+	176.071160	135.1
[M+HCOO]-	238.072101	163.1
[M+CH3COO]-	252.087751	183.0
[M+Na-2H]-	214.048566	144.9
[M]+	193.07335142	139.8
[M]-	193.07444858	139.8

Literature stripe

literature stripe

Patent stripe

patents stripe