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 150.9
[M+Na]+ 270.06159 158.1
[M-H]- 246.06509 150.7
[M+NH4]+ 265.10619 168.6
[M+K]+ 286.03553 151.7
[M+H-H2O]+ 230.06963 150.2
[M+HCOO]- 292.07057 167.0
[M+CH3COO]- 306.08622 182.6
[M+Na-2H]- 268.04704 155.8
[M]+ 247.07182 151.7
[M]- 247.07292 151.7
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.