CID 241438

1552-41-6

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: 230
Patents: 253.08678 Da
Monoisotopic Mass: 1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	254.09406	156.8
[M+Na]+	276.07600	167.2
[M+NH4]+	271.12060	159.9
[M+K]+	292.04994	158.6
[M-H]-	252.07950	149.8
[M+Na-2H]-	274.06145	159.2
[M]+	253.08623	155.3
[M]-	253.08733	155.3

Literature stripe

literature stripe

Patent stripe

patents stripe