CID 12653237

Dimethyl (cyanomethyl)phosphonate

Structural Information

Molecular Formula
C4H8NO3P
SMILES
COP(=O)(CC#N)OC
InChI
InChI=1S/C4H8NO3P/c1-7-9(6,8-2)4-3-5/h4H2,1-2H3
InChIKey
MOABFBADMALFGR-UHFFFAOYSA-N
Compound name
2-dimethoxyphosphorylacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

149.02419 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 150.03147 122.6
[M+Na]+ 172.01341 132.5
[M-H]- 148.01691 123.0
[M+NH4]+ 167.05801 142.6
[M+K]+ 187.98735 133.6
[M+H-H2O]+ 132.02145 110.2
[M+HCOO]- 194.02239 147.8
[M+CH3COO]- 208.03804 187.7
[M+Na-2H]- 169.99886 128.5
[M]+ 149.02364 122.8
[M]- 149.02474 122.8
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