CID 5271409

73515-02-3

Structural Information

Molecular Formula

C₁₉H₃₁O₆P

SMILES

CCOC(=O)C1=CC=C(C=C1)OCCCCCCP(=O)(OCC)OCC

InChI

InChI=1S/C19H31O6P/c1-4-22-19(20)17-11-13-18(14-12-17)23-15-9-7-8-10-16-26(21,24-5-2)25-6-3/h11-14H,4-10,15-16H2,1-3H3

InChIKey

NMVJWSZGNNBFMW-UHFFFAOYSA-N

Compound name

ethyl 4-(6-diethoxyphosphorylhexoxy)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 386.18582 Da
Monoisotopic Mass: 3.5
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]+	387.19310	196.6
[M+Na]+	409.17504	200.3
[M-H]-	385.17854	197.7
[M+NH4]+	404.21964	208.7
[M+K]+	425.14898	199.1
[M+H-H2O]+	369.18308	186.3
[M+HCOO]-	431.18402	222.0
[M+CH3COO]-	445.19967	220.4
[M+Na-2H]-	407.16049	195.3
[M]+	386.18527	208.0
[M]-	386.18637	208.0

Literature stripe

literature stripe

Patent stripe

patents stripe