CID 107273

3-hydroxybutyronitrile

Structural Information

Molecular Formula

SMILES

CC(CC#N)O

InChI

InChI=1S/C4H7NO/c1-4(6)2-3-5/h4,6H,2H2,1H3

InChIKey

BYJAJQGCMSBKPB-UHFFFAOYSA-N

Compound name

3-hydroxybutanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 591
Patents: 85.052765 Da
Monoisotopic Mass: -0.3
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]+	86.060041	115.7
[M+Na]+	108.04198	125.7
[M+NH4]+	103.08659	120.5
[M+K]+	124.01592	118.2
[M-H]-	84.045489	108.1
[M+Na-2H]-	106.02743	117.7
[M]+	85.052216	113.9
[M]-	85.053314	113.9

Literature stripe

literature stripe

Patent stripe

patents stripe