CID 144381

70138-31-7

Structural Information

Molecular Formula

C₆H₁₁NO₃

SMILES

COC(CC#N)(OC)OC

InChI

InChI=1S/C6H11NO3/c1-8-6(9-2,10-3)4-5-7/h4H2,1-3H3

InChIKey

IPJDXQYLAATRJK-UHFFFAOYSA-N

Compound name

3,3,3-trimethoxypropanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 64
Patents: 145.0739 Da
Monoisotopic Mass: -0.4
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]+	146.081176	127.1
[M+Na]+	168.063118	136.3
[M-H]-	144.066624	128.2
[M+NH4]+	163.107723	146.7
[M+K]+	184.037058	137.7
[M+H-H2O]+	128.071160	116.3
[M+HCOO]-	190.072101	146.8
[M+CH3COO]-	204.087751	187.7
[M+Na-2H]-	166.048566	134.8
[M]+	145.07335142	126.9
[M]-	145.07444858	126.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe