CID 2811041

Oprea1_706176

Structural Information

Molecular Formula
C13H14N4O2
SMILES
CN1C=NC(=C1NC2CC3=CC=CC=C3C2)[N+](=O)[O-]
InChI
InChI=1S/C13H14N4O2/c1-16-8-14-12(17(18)19)13(16)15-11-6-9-4-2-3-5-10(9)7-11/h2-5,8,11,15H,6-7H2,1H3
InChIKey
SVVXGHGLHFKJCD-UHFFFAOYSA-N
Compound name
N-(2,3-dihydro-1H-inden-2-yl)-3-methyl-5-nitroimidazol-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

258.11166 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.118936 155.5
[M+Na]+ 281.100878 162.4
[M-H]- 257.104384 161.4
[M+NH4]+ 276.145483 173.0
[M+K]+ 297.074818 155.0
[M+H-H2O]+ 241.108920 151.9
[M+HCOO]- 303.109861 179.6
[M+CH3COO]- 317.125511 192.1
[M+Na-2H]- 279.086326 161.4
[M]+ 258.11111142 153.3
[M]- 258.11220858 153.3
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

No patent data available for this compound.