CID 77505

Dihexyl hydrogen phosphate

Structural Information

Molecular Formula

C₁₂H₂₇O₄P

SMILES

CCCCCCOP(=O)(O)OCCCCCC

InChI

InChI=1S/C12H27O4P/c1-3-5-7-9-11-15-17(13,14)16-12-10-8-6-4-2/h3-12H2,1-2H3,(H,13,14)

InChIKey

HUDSKKNIXMSHSZ-UHFFFAOYSA-N

Compound name

dihexyl hydrogen phosphate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 2296
Patents: 266.1647 Da
Monoisotopic Mass: 3.7
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]+	267.17198	170.3
[M+Na]+	289.15392	174.8
[M-H]-	265.15742	167.0
[M+NH4]+	284.19852	187.0
[M+K]+	305.12786	173.5
[M+H-H2O]+	249.16196	162.5
[M+HCOO]-	311.16290	195.3
[M+CH3COO]-	325.17855	197.1
[M+Na-2H]-	287.13937	170.9
[M]+	266.16415	178.3
[M]-	266.16525	178.3

Literature stripe

literature stripe

Patent stripe

patents stripe