CID 3034798

Etaphos

Structural Information

Molecular Formula

C₁₁H₁₅Cl₂O₃PS

SMILES

CCCSP(=O)(OCC)OC1=C(C=C(C=C1)Cl)Cl

InChI

InChI=1S/C11H15Cl2O3PS/c1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-6,8H,3-4,7H2,1-2H3

InChIKey

ZGPVUVBRTCPAPZ-UHFFFAOYSA-N

Compound name

2,4-dichloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 5649
Patents: 327.98566 Da
Monoisotopic Mass: 4.6
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]+	328.99294	163.4
[M+Na]+	350.97488	172.7
[M-H]-	326.97838	166.3
[M+NH4]+	346.01948	180.6
[M+K]+	366.94882	167.6
[M+H-H2O]+	310.98292	157.1
[M+HCOO]-	372.98386	177.5
[M+CH3COO]-	386.99951	204.0
[M+Na-2H]-	348.96033	163.0
[M]+	327.98511	174.0
[M]-	327.98621	174.0

Literature stripe

literature stripe

Patent stripe

patents stripe