CID 71756

Fosarilate

Structural Information

Molecular Formula

C₁₇H₂₈ClO₅P

SMILES

CCOP(=O)(CCCCCCOC1=C(C=C(C=C1)OC)Cl)OCC

InChI

InChI=1S/C17H28ClO5P/c1-4-22-24(19,23-5-2)13-9-7-6-8-12-21-17-11-10-15(20-3)14-16(17)18/h10-11,14H,4-9,12-13H2,1-3H3

InChIKey

QDGWHHFJDHIIOS-UHFFFAOYSA-N

Compound name

2-chloro-1-(6-diethoxyphosphorylhexoxy)-4-methoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1455
Patents: 378.1363 Da
Monoisotopic Mass: 3.9
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]+	379.14358	189.6
[M+Na]+	401.12552	196.1
[M-H]-	377.12902	191.5
[M+NH4]+	396.17012	203.6
[M+K]+	417.09946	192.9
[M+H-H2O]+	361.13356	180.9
[M+HCOO]-	423.13450	211.9
[M+CH3COO]-	437.15015	218.0
[M+Na-2H]-	399.11097	189.5
[M]+	378.13575	202.8
[M]-	378.13685	202.8

Literature stripe

literature stripe

Patent stripe

patents stripe