CID 198973

Brn 1990319

Structural Information

Molecular Formula

C₁₀H₁₂NO₄PS

SMILES

COC1=C(C=CC(=C1)OP(=S)(OC)OC)C#N

InChI

InChI=1S/C10H12NO4PS/c1-12-10-6-9(5-4-8(10)7-11)15-16(17,13-2)14-3/h4-6H,1-3H3

InChIKey

KNKKFBIQZZZINQ-UHFFFAOYSA-N

Compound name

4-dimethoxyphosphinothioyloxy-2-methoxybenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 273.02246 Da
Monoisotopic Mass: 2.7
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]+	274.02974	154.0
[M+Na]+	296.01168	164.3
[M-H]-	272.01518	157.4
[M+NH4]+	291.05628	170.2
[M+K]+	311.98562	163.1
[M+H-H2O]+	256.01972	139.7
[M+HCOO]-	318.02066	174.5
[M+CH3COO]-	332.03631	207.0
[M+Na-2H]-	293.99713	155.4
[M]+	273.02191	157.1
[M]-	273.02301	157.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe