CID 5279045

Chembl191126

Structural Information

Molecular Formula
C13H16N4O2
SMILES
CC1=NC=C(N1CCNCC2=CC=CC=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H16N4O2/c1-11-15-10-13(17(18)19)16(11)8-7-14-9-12-5-3-2-4-6-12/h2-6,10,14H,7-9H2,1H3
InChIKey
DLZYGKDTCLHIKL-UHFFFAOYSA-N
Compound name
N-benzyl-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

260.12732 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.13460 157.8
[M+Na]+ 283.11654 163.9
[M-H]- 259.12004 162.1
[M+NH4]+ 278.16114 172.4
[M+K]+ 299.09048 156.4
[M+H-H2O]+ 243.12458 153.2
[M+HCOO]- 305.12552 182.7
[M+CH3COO]- 319.14117 192.8
[M+Na-2H]- 281.10199 164.7
[M]+ 260.12677 156.9
[M]- 260.12787 156.9
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

No patent data available for this compound.