CID 557539

4,4,4-trimethoxybutanenitrile

Structural Information

Molecular Formula
C7H13NO3
SMILES
COC(CCC#N)(OC)OC
InChI
InChI=1S/C7H13NO3/c1-9-7(10-2,11-3)5-4-6-8/h4-5H2,1-3H3
InChIKey
GSUSVAUWAKSSGP-UHFFFAOYSA-N
Compound name
4,4,4-trimethoxybutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

159.08954 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.096816 131.1
[M+Na]+ 182.078758 140.0
[M-H]- 158.082264 132.1
[M+NH4]+ 177.123363 150.2
[M+K]+ 198.052698 141.2
[M+H-H2O]+ 142.086800 120.2
[M+HCOO]- 204.087741 150.6
[M+CH3COO]- 218.103391 190.4
[M+Na-2H]- 180.064206 138.3
[M]+ 159.08899142 131.3
[M]- 159.09008858 131.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe