CID 2734699

Diethyl (isocyanomethyl)phosphonate

Structural Information

Molecular Formula
C6H12NO3P
SMILES
CCOP(=O)(C[N+]#[C-])OCC
InChI
InChI=1S/C6H12NO3P/c1-4-9-11(8,6-7-3)10-5-2/h4-6H2,1-2H3
InChIKey
ICURVXBGGDVHDT-UHFFFAOYSA-N
Compound name
1-[ethoxy(isocyanomethyl)phosphoryl]oxyethane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

259
Patents

177.05548 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.062756 136.6
[M+Na]+ 200.044698 145.7
[M-H]- 176.048204 135.7
[M+NH4]+ 195.089303 154.9
[M+K]+ 216.018638 141.3
[M+H-H2O]+ 160.052740 128.8
[M+HCOO]- 222.053681 160.5
[M+CH3COO]- 236.069331 184.2
[M+Na-2H]- 198.030146 143.2
[M]+ 177.05493142 134.1
[M]- 177.05602858 134.1
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