CID 56842513

Einecs 283-166-9

Structural Information

Molecular Formula

C₉H₁₅ClN₂O₃

SMILES

C1=C(N=CN1CC(CCl)O)CC(CO)O

InChI

InChI=1S/C9H15ClN2O3/c10-2-9(15)4-12-3-7(11-6-12)1-8(14)5-13/h3,6,8-9,13-15H,1-2,4-5H2

InChIKey

VYVVKJMZRVZASU-UHFFFAOYSA-N

Compound name

3-[1-(3-chloro-2-hydroxypropyl)imidazol-4-yl]propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 234.07712 Da
Monoisotopic Mass: -1.1
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]+	235.084396	150.3
[M+Na]+	257.066338	157.1
[M-H]-	233.069844	147.0
[M+NH4]+	252.110943	165.9
[M+K]+	273.040278	153.3
[M+H-H2O]+	217.074380	144.1
[M+HCOO]-	279.075321	162.5
[M+CH3COO]-	293.090971	181.9
[M+Na-2H]-	255.051786	151.1
[M]+	234.07657142	151.4
[M]-	234.07766858	151.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.