CID 3870222

Heptylphosphonic acid

Structural Information

Molecular Formula

C₇H₁₇O₃P

SMILES

CCCCCCCP(=O)(O)O

InChI

InChI=1S/C7H17O3P/c1-2-3-4-5-6-7-11(8,9)10/h2-7H2,1H3,(H2,8,9,10)

InChIKey

VAJFLSRDMGNZJY-UHFFFAOYSA-N

Compound name

heptylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 950
Patents: 180.09154 Da
Monoisotopic Mass: 1.3
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]+	181.09882	145.6
[M+Na]+	203.08076	151.7
[M-H]-	179.08426	141.7
[M+NH4]+	198.12536	165.0
[M+K]+	219.05470	150.3
[M+H-H2O]+	163.08880	139.2
[M+HCOO]-	225.08974	170.4
[M+CH3COO]-	239.10539	177.3
[M+Na-2H]-	201.06621	148.0
[M]+	180.09099	148.2
[M]-	180.09209	148.2

Literature stripe

literature stripe

Patent stripe

patents stripe