CID 17377

3-hydroxy-2-methylpropanenitrile

Structural Information

Molecular Formula

SMILES

CC(CO)C#N

InChI

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

InChIKey

COZQDNPLORIALF-UHFFFAOYSA-N

Compound name

3-hydroxy-2-methylpropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1705
Patents: 85.052765 Da
Monoisotopic Mass: -0.2
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]+	86.060041	114.6
[M+Na]+	108.041983	123.9
[M-H]-	84.045489	114.7
[M+NH4]+	103.086588	135.7
[M+K]+	124.015923	123.9
[M+H-H2O]+	68.050025	104.4
[M+HCOO]-	130.050966	133.7
[M+CH3COO]-	144.066616	176.7
[M+Na-2H]-	106.027431	121.0
[M]+	85.05221642	109.3
[M]-	85.05331358	109.3

Literature stripe

literature stripe

Patent stripe

patents stripe