CID 198972

Tp 607

Structural Information

Molecular Formula

C₁₂H₁₆NO₄PS

SMILES

CCOP(=S)(OCC)OC1=C(C=C(C=C1)C#N)OC

InChI

InChI=1S/C12H16NO4PS/c1-4-15-18(19,16-5-2)17-11-7-6-10(9-13)8-12(11)14-3/h6-8H,4-5H2,1-3H3

InChIKey

RPRRMPANCJSDJN-UHFFFAOYSA-N

Compound name

4-diethoxyphosphinothioyloxy-3-methoxybenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 301.05377 Da
Monoisotopic Mass: 3.6
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]+	302.06105	162.0
[M+Na]+	324.04299	171.5
[M-H]-	300.04649	165.0
[M+NH4]+	319.08759	177.1
[M+K]+	340.01693	169.8
[M+H-H2O]+	284.05103	147.3
[M+HCOO]-	346.05197	181.8
[M+CH3COO]-	360.06762	212.3
[M+Na-2H]-	322.02844	162.5
[M]+	301.05322	165.6
[M]-	301.05432	165.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe