CID 5279037

Chembl190481

Structural Information

Molecular Formula
C19H20N4O2
SMILES
CC1=NC=C(N1CCNC(C2=CC=CC=C2)C3=CC=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H20N4O2/c1-15-21-14-18(23(24)25)22(15)13-12-20-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,14,19-20H,12-13H2,1H3
InChIKey
IKBXPJRMNJNVCI-UHFFFAOYSA-N
Compound name
N-benzhydryl-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.15863 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.16591 178.3
[M+Na]+ 359.14785 182.2
[M-H]- 335.15135 185.3
[M+NH4]+ 354.19245 188.9
[M+K]+ 375.12179 173.2
[M+H-H2O]+ 319.15589 171.9
[M+HCOO]- 381.15683 201.3
[M+CH3COO]- 395.17248 207.4
[M+Na-2H]- 357.13330 183.3
[M]+ 336.15808 176.1
[M]- 336.15918 176.1
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.