CID 21466817

54049-93-3

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

86
Patents

253.08678 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.094056 153.4
[M+Na]+ 276.075998 162.5
[M-H]- 252.079504 155.5
[M+NH4]+ 271.120603 169.5
[M+K]+ 292.049938 160.3
[M+H-H2O]+ 236.084040 139.0
[M+HCOO]- 298.084981 177.5
[M+CH3COO]- 312.100631 206.1
[M+Na-2H]- 274.061446 156.6
[M]+ 253.08623142 153.7
[M]- 253.08732858 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

No literature data available for this compound.

Patent stripe

patents stripe