CID 77078

Ethanol, 2-(hexyloxy)-, hydrogen phosphate

Structural Information

Molecular Formula

C₁₆H₃₅O₆P

SMILES

CCCCCCOCCOP(=O)(O)OCCOCCCCCC

InChI

InChI=1S/C16H35O6P/c1-3-5-7-9-11-19-13-15-21-23(17,18)22-16-14-20-12-10-8-6-4-2/h3-16H2,1-2H3,(H,17,18)

InChIKey

AUPWKFREAREWIL-UHFFFAOYSA-N

Compound name

bis(2-hexoxyethyl) hydrogen phosphate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 49
Patents: 354.21713 Da
Monoisotopic Mass: 3.4
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]+	355.224406	192.6
[M+Na]+	377.206348	195.1
[M-H]-	353.209854	188.4
[M+NH4]+	372.250953	192.3
[M+K]+	393.180288	194.0
[M+H-H2O]+	337.214390	183.5
[M+HCOO]-	399.215331	209.3
[M+CH3COO]-	413.230981	213.1
[M+Na-2H]-	375.191796	191.8
[M]+	354.21658142	205.0
[M]-	354.21767858	205.0

Literature stripe

literature stripe

Patent stripe

patents stripe