CID 17435

Phenthoate

Structural Information

Molecular Formula

C₁₂H₁₇O₄PS₂

SMILES

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

InChI

InChI=1S/C12H17O4PS2/c1-4-16-12(13)11(10-8-6-5-7-9-10)19-17(18,14-2)15-3/h5-9,11H,4H2,1-3H3

InChIKey

XAMUDJHXFNRLCY-UHFFFAOYSA-N

Compound name

ethyl 2-dimethoxyphosphinothioylsulfanyl-2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 71
References: 27895
Patents: 320.03058 Da
Monoisotopic Mass: 3.7
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]+	321.03786	167.3
[M+Na]+	343.01980	172.3
[M-H]-	319.02330	168.9
[M+NH4]+	338.06440	182.4
[M+K]+	358.99374	169.4
[M+H-H2O]+	303.02784	157.9
[M+HCOO]-	365.02878	183.4
[M+CH3COO]-	379.04443	203.1
[M+Na-2H]-	341.00525	164.8
[M]+	320.03003	174.3
[M]-	320.03113	174.3

Literature stripe

literature stripe

Patent stripe

patents stripe