CID 9588047

4-oxa-3,6-diaza-5-phosphanon-2-enenitrile, 2-(4-chlorophenyl)-5-ethoxy-, 5-oxide

Structural Information

Molecular Formula
C13H17ClN3O3P
SMILES
CCCNP(=O)(OCC)O/N=C(/C#N)\C1=CC=C(C=C1)Cl
InChI
InChI=1S/C13H17ClN3O3P/c1-3-9-16-21(18,19-4-2)20-17-13(10-15)11-5-7-12(14)8-6-11/h5-8H,3-4,9H2,1-2H3,(H,16,18)/b17-13-
InChIKey
ARAGZTCZYNPACH-LGMDPLHJSA-N
Compound name
(1E)-4-chloro-N-[ethoxy(propylamino)phosphoryl]oxybenzenecarboximidoyl cyanide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.0696 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.07688 170.5
[M+Na]+ 352.05882 178.5
[M-H]- 328.06232 173.4
[M+NH4]+ 347.10342 184.3
[M+K]+ 368.03276 175.3
[M+H-H2O]+ 312.06686 155.7
[M+HCOO]- 374.06780 192.4
[M+CH3COO]- 388.08345 222.7
[M+Na-2H]- 350.04427 172.6
[M]+ 329.06905 171.8
[M]- 329.07015 171.8
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

No patent data available for this compound.