CID 9588046

3,5-dioxa-6-aza-4-phosphaoct-6-ene-8-nitrile, 7-(4-chlorophenyl)-4-(ethylamino)-, 4-oxide

Structural Information

Molecular Formula
C12H15ClN3O3P
SMILES
CCNP(=O)(OCC)O/N=C(/C#N)\C1=CC=C(C=C1)Cl
InChI
InChI=1S/C12H15ClN3O3P/c1-3-15-20(17,18-4-2)19-16-12(9-14)10-5-7-11(13)8-6-10/h5-8H,3-4H2,1-2H3,(H,15,17)/b16-12-
InChIKey
MKLUCEDPMKWQMV-VBKFSLOCSA-N
Compound name
(1E)-4-chloro-N-[ethoxy(ethylamino)phosphoryl]oxybenzenecarboximidoyl cyanide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.05396 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.06124 166.5
[M+Na]+ 338.04318 174.9
[M-H]- 314.04668 169.6
[M+NH4]+ 333.08778 180.8
[M+K]+ 354.01712 171.9
[M+H-H2O]+ 298.05122 151.9
[M+HCOO]- 360.05216 188.7
[M+CH3COO]- 374.06781 220.0
[M+Na-2H]- 336.02863 169.0
[M]+ 315.05341 167.4
[M]- 315.05451 167.4
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.