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]+ 249.134596 155.5
[M+Na]+ 271.116538 165.6
[M-H]- 247.120044 160.2
[M+NH4]+ 266.161143 172.2
[M+K]+ 287.090478 158.6
[M+H-H2O]+ 231.124580 151.8
[M+HCOO]- 293.125521 180.5
[M+CH3COO]- 307.141171 190.2
[M+Na-2H]- 269.101986 159.6
[M]+ 248.12677142 158.3
[M]- 248.12786858 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.