CID 54595601

1186610-03-6

Structural Information

Molecular Formula

SMILES

C1COCC1C(=O)CC#N

InChI

InChI=1S/C7H9NO2/c8-3-1-7(9)6-2-4-10-5-6/h6H,1-2,4-5H2

InChIKey

FUXCNUVQVSLRSP-UHFFFAOYSA-N

Compound name

3-oxo-3-(oxolan-3-yl)propanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 58
Patents: 139.06332 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]+	140.070596	126.7
[M+Na]+	162.052538	135.4
[M-H]-	138.056044	130.1
[M+NH4]+	157.097143	146.3
[M+K]+	178.026478	134.6
[M+H-H2O]+	122.060580	114.8
[M+HCOO]-	184.061521	145.2
[M+CH3COO]-	198.077171	184.5
[M+Na-2H]-	160.037986	131.6
[M]+	139.06277142	121.0
[M]-	139.06386858	121.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe