CID 23559

Danifos

Structural Information

Molecular Formula

C₁₁H₁₆ClO₃PS₂

SMILES

CCOP(=O)(OCC)SCSC1=CC=C(C=C1)Cl

InChI

InChI=1S/C11H16ClO3PS2/c1-3-14-16(13,15-4-2)18-9-17-11-7-5-10(12)6-8-11/h5-8H,3-4,9H2,1-2H3

InChIKey

ZSAZGCBSZUURAX-UHFFFAOYSA-N

Compound name

1-chloro-4-(diethoxyphosphorylsulfanylmethylsulfanyl)benzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1048
Patents: 325.9967 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]+	327.003976	163.0
[M+Na]+	348.985918	170.6
[M-H]-	324.989424	165.6
[M+NH4]+	344.030523	179.5
[M+K]+	364.959858	165.4
[M+H-H2O]+	308.993960	155.2
[M+HCOO]-	370.994901	176.9
[M+CH3COO]-	385.010551	202.9
[M+Na-2H]-	346.971366	162.0
[M]+	325.99615142	172.4
[M]-	325.99724858	172.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe