CID 10490771

1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-2-methyl-5-nitro-imidazole

Structural Information

Molecular Formula
C12H16N4O2
SMILES
CC1=CC=C(N1CCN2C(=NC=C2[N+](=O)[O-])C)C
InChI
InChI=1S/C12H16N4O2/c1-9-4-5-10(2)14(9)6-7-15-11(3)13-8-12(15)16(17)18/h4-5,8H,6-7H2,1-3H3
InChIKey
AATNWOBFZNMTAL-UHFFFAOYSA-N
Compound name
1-[2-(2,5-dimethylpyrrol-1-yl)ethyl]-2-methyl-5-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.12732 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.13460 155.5
[M+Na]+ 271.11654 165.6
[M-H]- 247.12004 160.2
[M+NH4]+ 266.16114 172.2
[M+K]+ 287.09048 158.6
[M+H-H2O]+ 231.12458 151.8
[M+HCOO]- 293.12552 180.5
[M+CH3COO]- 307.14117 190.2
[M+Na-2H]- 269.10199 159.6
[M]+ 248.12677 158.3
[M]- 248.12787 158.3
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.