CID 3063139

Acetyl-glycyl-prolinal

Structural Information

Molecular Formula

C₉H₁₄N₂O₃

SMILES

CC(=O)NCC(=O)N1CCC[C@H]1C=O

InChI

InChI=1S/C9H14N2O3/c1-7(13)10-5-9(14)11-4-2-3-8(11)6-12/h6,8H,2-5H2,1H3,(H,10,13)/t8-/m0/s1

InChIKey

HXPLRFNNPINGHP-QMMMGPOBSA-N

Compound name

N-[2-[(2S)-2-formylpyrrolidin-1-yl]-2-oxoethyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 198.10045 Da
Monoisotopic Mass: -0.9
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]+	199.107726	144.2
[M+Na]+	221.089668	149.8
[M-H]-	197.093174	146.0
[M+NH4]+	216.134273	163.4
[M+K]+	237.063608	149.1
[M+H-H2O]+	181.097710	137.7
[M+HCOO]-	243.098651	165.6
[M+CH3COO]-	257.114301	184.6
[M+Na-2H]-	219.075116	145.4
[M]+	198.09990142	142.8
[M]-	198.10099858	142.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe