CID 95068

Nsc15835

Structural Information

Molecular Formula

C₈H₁₀N₂O₃

SMILES

C1CC(=O)N(C1C(=O)O)CCC#N

InChI

InChI=1S/C8H10N2O3/c9-4-1-5-10-6(8(12)13)2-3-7(10)11/h6H,1-3,5H2,(H,12,13)

InChIKey

MISMXAVSVZNOFP-UHFFFAOYSA-N

Compound name

1-(2-cyanoethyl)-5-oxopyrrolidine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 31
Patents: 182.06914 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]+	183.076416	136.3
[M+Na]+	205.058358	145.4
[M-H]-	181.061864	137.0
[M+NH4]+	200.102963	153.9
[M+K]+	221.032298	143.3
[M+H-H2O]+	165.066400	123.8
[M+HCOO]-	227.067341	153.0
[M+CH3COO]-	241.082991	190.5
[M+Na-2H]-	203.043806	138.0
[M]+	182.06859142	130.3
[M]-	182.06968858	130.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe