CID 75774

Shell sd-7587

Structural Information

Molecular Formula

C₁₀H₁₂ClO₄PS

SMILES

COP(=O)(OC)OC(=C)SC1=CC=C(C=C1)Cl

InChI

InChI=1S/C10H12ClO4PS/c1-8(15-16(12,13-2)14-3)17-10-6-4-9(11)5-7-10/h4-7H,1H2,2-3H3

InChIKey

GRILGJQNEPSNMX-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)sulfanylethenyl dimethyl phosphate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 293.98825 Da
Monoisotopic Mass: 3.2
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]+	294.99553	156.9
[M+Na]+	316.97747	165.2
[M-H]-	292.98097	160.1
[M+NH4]+	312.02207	174.4
[M+K]+	332.95141	162.1
[M+H-H2O]+	276.98551	149.6
[M+HCOO]-	338.98645	175.8
[M+CH3COO]-	353.00210	197.4
[M+Na-2H]-	314.96292	157.2
[M]+	293.98770	166.1
[M]-	293.98880	166.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe