CID 100436

60628-92-4

Structural Information

Molecular Formula
C7H11N3O3
SMILES
CC(C)(C1=CN=C(N1C)[N+](=O)[O-])O
InChI
InChI=1S/C7H11N3O3/c1-7(2,11)5-4-8-6(9(5)3)10(12)13/h4,11H,1-3H3
InChIKey
WLOXDXOPKNBBFP-UHFFFAOYSA-N
Compound name
2-(3-methyl-2-nitroimidazol-4-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

13
Patents

185.08005 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.087326 137.2
[M+Na]+ 208.069268 145.9
[M-H]- 184.072774 138.0
[M+NH4]+ 203.113873 155.2
[M+K]+ 224.043208 140.8
[M+H-H2O]+ 168.077310 136.1
[M+HCOO]- 230.078251 159.0
[M+CH3COO]- 244.093901 173.7
[M+Na-2H]- 206.054716 145.3
[M]+ 185.07950142 136.5
[M]- 185.08059858 136.5
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