CID 19398

Phenthoate oxon

Structural Information

Molecular Formula

C₁₂H₁₇O₅PS

SMILES

CCOC(=O)C(C1=CC=CC=C1)SP(=O)(OC)OC

InChI

InChI=1S/C12H17O5PS/c1-4-17-12(13)11(10-8-6-5-7-9-10)19-18(14,15-2)16-3/h5-9,11H,4H2,1-3H3

InChIKey

BPHVILLCQZUQEX-UHFFFAOYSA-N

Compound name

ethyl 2-dimethoxyphosphorylsulfanyl-2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 304.05344 Da
Monoisotopic Mass: 2.0
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]+	305.06072	166.6
[M+Na]+	327.04266	171.9
[M-H]-	303.04616	168.8
[M+NH4]+	322.08726	182.3
[M+K]+	343.01660	171.2
[M+H-H2O]+	287.05070	157.5
[M+HCOO]-	349.05164	188.4
[M+CH3COO]-	363.06729	200.7
[M+Na-2H]-	325.02811	165.8
[M]+	304.05289	174.8
[M]-	304.05399	174.8

Literature stripe

literature stripe

Patent stripe

patents stripe