CID 3051117

1-(3-chloro-2-hydroxypropyl)-2-isopropyl-5-nitroimidazole

Structural Information

Molecular Formula
C9H14ClN3O3
SMILES
CC(C)C1(N=CC(=N1)[N+](=O)[O-])CC(CCl)O
InChI
InChI=1S/C9H14ClN3O3/c1-6(2)9(3-7(14)4-10)11-5-8(12-9)13(15)16/h5-7,14H,3-4H2,1-2H3
InChIKey
DEFZELYHNHTWJO-UHFFFAOYSA-N
Compound name
1-chloro-3-(4-nitro-2-propan-2-ylimidazol-2-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.07237 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.07965 150.1
[M+Na]+ 270.06159 160.6
[M+NH4]+ 265.10619 157.5
[M+K]+ 286.03553 159.1
[M-H]- 246.06509 149.8
[M+Na-2H]- 268.04704 154.6
[M]+ 247.07182 151.5
[M]- 247.07292 151.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.