CID 144381

3,3,3-trimethoxypropionitrile

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

67
Patents

145.0739 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 146.08118 127.1
[M+Na]+ 168.06312 136.3
[M-H]- 144.06662 128.2
[M+NH4]+ 163.10772 146.7
[M+K]+ 184.03706 137.7
[M+H-H2O]+ 128.07116 116.3
[M+HCOO]- 190.07210 146.8
[M+CH3COO]- 204.08775 187.7
[M+Na-2H]- 166.04857 134.8
[M]+ 145.07335 126.9
[M]- 145.07445 126.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe