CID 2733973

Dimethyl(2-oxo-4-phenylbutyl)phosphonate

Structural Information

Molecular Formula
C12H17O4P
SMILES
COP(=O)(CC(=O)CCC1=CC=CC=C1)OC
InChI
InChI=1S/C12H17O4P/c1-15-17(14,16-2)10-12(13)9-8-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3
InChIKey
ONYIBVIIOCEBIV-UHFFFAOYSA-N
Compound name
1-dimethoxyphosphoryl-4-phenylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

340
Patents

256.08646 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.09374 159.3
[M+Na]+ 279.07568 165.4
[M-H]- 255.07918 161.3
[M+NH4]+ 274.12028 176.5
[M+K]+ 295.04962 164.4
[M+H-H2O]+ 239.08372 150.7
[M+HCOO]- 301.08466 186.7
[M+CH3COO]- 315.10031 194.9
[M+Na-2H]- 277.06113 161.7
[M]+ 256.08591 165.0
[M]- 256.08701 165.0
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