CID 100153

88876-88-4

Structural Information

Molecular Formula
C8H12N4O3
SMILES
C1CN1CC(CN2C=CN=C2[N+](=O)[O-])O
InChI
InChI=1S/C8H12N4O3/c13-7(5-10-3-4-10)6-11-2-1-9-8(11)12(14)15/h1-2,7,13H,3-6H2
InChIKey
OEWYWFJWBZNJJG-UHFFFAOYSA-N
Compound name
1-(aziridin-1-yl)-3-(2-nitroimidazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

111
References

2216
Patents

212.09094 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.09822 145.6
[M+Na]+ 235.08016 154.1
[M-H]- 211.08366 148.2
[M+NH4]+ 230.12476 155.8
[M+K]+ 251.05410 146.2
[M+H-H2O]+ 195.08820 141.9
[M+HCOO]- 257.08914 166.7
[M+CH3COO]- 271.10479 181.2
[M+Na-2H]- 233.06561 151.6
[M]+ 212.09039 145.9
[M]- 212.09149 145.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe