CID 792

Imidazole acetol phosphate

Structural Information

Molecular Formula

C₆H₉N₂O₅P

SMILES

C1=C(NC=N1)CC(=O)COP(=O)(O)O

InChI

InChI=1S/C6H9N2O5P/c9-6(3-13-14(10,11)12)1-5-2-7-4-8-5/h2,4H,1,3H2,(H,7,8)(H2,10,11,12)

InChIKey

YCFFMSOLUMRAMD-UHFFFAOYSA-N

Compound name

[3-(1H-imidazol-5-yl)-2-oxopropyl] dihydrogen phosphate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 89
Patents: 220.0249 Da
Monoisotopic Mass: -2.0
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]+	221.03218	145.7
[M+Na]+	243.01412	152.0
[M-H]-	219.01762	141.5
[M+NH4]+	238.05872	160.9
[M+K]+	258.98806	150.8
[M+H-H2O]+	203.02216	137.0
[M+HCOO]-	265.02310	168.5
[M+CH3COO]-	279.03875	176.8
[M+Na-2H]-	240.99957	147.8
[M]+	220.02435	146.0
[M]-	220.02545	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe