CID 74851

2032-34-0

Structural Information

Molecular Formula

C₇H₁₃NO₂

SMILES

CCOC(CC#N)OCC

InChI

InChI=1S/C7H13NO2/c1-3-9-7(5-6-8)10-4-2/h7H,3-5H2,1-2H3

InChIKey

WBOXEOCWOCJQNK-UHFFFAOYSA-N

Compound name

3,3-diethoxypropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 577
Patents: 143.09464 Da
Monoisotopic Mass: 0.5
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]+	144.10192	127.0
[M+Na]+	166.08386	135.5
[M-H]-	142.08736	127.8
[M+NH4]+	161.12846	146.6
[M+K]+	182.05780	136.1
[M+H-H2O]+	126.09190	115.8
[M+HCOO]-	188.09284	146.8
[M+CH3COO]-	202.10849	189.1
[M+Na-2H]-	164.06931	132.7
[M]+	143.09409	125.8
[M]-	143.09519	125.8

Literature stripe

literature stripe

Patent stripe

patents stripe