CID 44150687

1,2-butanediol, 1-(dihydrogen phosphate), diammonium salt

Structural Information

Molecular Formula

C₄H₁₁O₅P

SMILES

CCC(COP(=O)(O)O)O

InChI

InChI=1S/C4H11O5P/c1-2-4(5)3-9-10(6,7)8/h4-5H,2-3H2,1H3,(H2,6,7,8)

InChIKey

HCYQAIUTSCCJDB-UHFFFAOYSA-N

Compound name

2-hydroxybutyl dihydrogen phosphate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 21
Patents: 170.03441 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]+	171.041686	136.9
[M+Na]+	193.023628	143.4
[M-H]-	169.027134	132.1
[M+NH4]+	188.068233	155.7
[M+K]+	208.997568	143.4
[M+H-H2O]+	153.031670	130.8
[M+HCOO]-	215.032611	160.7
[M+CH3COO]-	229.048261	170.7
[M+Na-2H]-	191.009076	139.5
[M]+	170.03386142	138.7
[M]-	170.03495858	138.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe