CID 241438

Diethyl (4-cyanobenzyl)phosphonate

Structural Information

Molecular Formula
C12H16NO3P
SMILES
CCOP(=O)(CC1=CC=C(C=C1)C#N)OCC
InChI
InChI=1S/C12H16NO3P/c1-3-15-17(14,16-4-2)10-12-7-5-11(9-13)6-8-12/h5-8H,3-4,10H2,1-2H3
InChIKey
MFXWOYIWKNJHPC-UHFFFAOYSA-N
Compound name
4-(diethoxyphosphorylmethyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

237
Patents

253.08678 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.09406 153.4
[M+Na]+ 276.07600 162.5
[M-H]- 252.07950 155.5
[M+NH4]+ 271.12060 169.5
[M+K]+ 292.04994 160.3
[M+H-H2O]+ 236.08404 139.0
[M+HCOO]- 298.08498 177.5
[M+CH3COO]- 312.10063 206.1
[M+Na-2H]- 274.06145 156.6
[M]+ 253.08623 153.7
[M]- 253.08733 153.7
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