CID 468935

73332-80-6

Structural Information

Molecular Formula

C₆H₆ClN₃O₃

SMILES

C1C(OC2=NC=C(N21)[N+](=O)[O-])CCl

InChI

InChI=1S/C6H6ClN3O3/c7-1-4-3-9-5(10(11)12)2-8-6(9)13-4/h2,4H,1,3H2

InChIKey

AQUMABWVUSQAOC-UHFFFAOYSA-N

Compound name

2-(chloromethyl)-5-nitro-2,3-dihydroimidazo[2,1-b][1,3]oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 203.00977 Da
Monoisotopic Mass: 0.8
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]+	204.01705	140.3
[M+Na]+	225.99899	149.5
[M-H]-	202.00249	143.0
[M+NH4]+	221.04359	159.8
[M+K]+	241.97293	144.3
[M+H-H2O]+	186.00703	139.1
[M+HCOO]-	248.00797	158.5
[M+CH3COO]-	262.02362	175.5
[M+Na-2H]-	223.98444	147.3
[M]+	203.00922	141.8
[M]-	203.01032	141.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.