CID 167883

2,2-dichloroethenyl dipentyl phosphate

Structural Information

Molecular Formula

C₁₂H₂₃Cl₂O₄P

SMILES

CCCCCOP(=O)(OCCCCC)OC=C(Cl)Cl

InChI

InChI=1S/C12H23Cl2O4P/c1-3-5-7-9-16-19(15,18-11-12(13)14)17-10-8-6-4-2/h11H,3-10H2,1-2H3

InChIKey

DPBXTTLEYRWWOP-UHFFFAOYSA-N

Compound name

2,2-dichloroethenyl dipentyl phosphate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 332.0711 Da
Monoisotopic Mass: 5.0
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]+	333.07838	174.3
[M+Na]+	355.06032	180.9
[M-H]-	331.06382	172.6
[M+NH4]+	350.10492	190.6
[M+K]+	371.03426	176.5
[M+H-H2O]+	315.06836	168.6
[M+HCOO]-	377.06930	190.9
[M+CH3COO]-	391.08495	206.8
[M+Na-2H]-	353.04577	174.0
[M]+	332.07055	185.6
[M]-	332.07165	185.6

Literature stripe

literature stripe

Patent stripe

patents stripe