CID 173926

63449-80-9

Structural Information

Molecular Formula

C₁₆H₃₄ClO₃P

SMILES

CCCCC(CC)COP(=O)(OCC(CC)CCCC)Cl

InChI

InChI=1S/C16H34ClO3P/c1-5-9-11-15(7-3)13-19-21(17,18)20-14-16(8-4)12-10-6-2/h15-16H,5-14H2,1-4H3

InChIKey

KAUDXYPROPQHMN-UHFFFAOYSA-N

Compound name

3-[[chloro(2-ethylhexoxy)phosphoryl]oxymethyl]heptane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 340.19342 Da
Monoisotopic Mass: 6.5
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]+	341.200696	189.5
[M+Na]+	363.182638	193.4
[M-H]-	339.186144	187.4
[M+NH4]+	358.227243	204.9
[M+K]+	379.156578	190.2
[M+H-H2O]+	323.190680	182.2
[M+HCOO]-	385.191621	208.2
[M+CH3COO]-	399.207271	214.8
[M+Na-2H]-	361.168086	185.9
[M]+	340.19287142	200.2
[M]-	340.19396858	200.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe