CID 94962

Ethyl n-formyl-n-benzylglycinate

Structural Information

Molecular Formula

C₁₂H₁₅NO₃

SMILES

CCOC(=O)CN(CC1=CC=CC=C1)C=O

InChI

InChI=1S/C12H15NO3/c1-2-16-12(15)9-13(10-14)8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3

InChIKey

IEWAWTZSMBMRPL-UHFFFAOYSA-N

Compound name

ethyl 2-[benzyl(formyl)amino]acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 221.1052 Da
Monoisotopic Mass: 1.5
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]+	222.112476	149.3
[M+Na]+	244.094418	155.0
[M-H]-	220.097924	153.9
[M+NH4]+	239.139023	167.7
[M+K]+	260.068358	154.5
[M+H-H2O]+	204.102460	142.2
[M+HCOO]-	266.103401	174.5
[M+CH3COO]-	280.119051	193.2
[M+Na-2H]-	242.079866	154.2
[M]+	221.10465142	153.0
[M]-	221.10574858	153.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe