CID 5279040

Chembl191475

Structural Information

Molecular Formula
C20H22N4O2
SMILES
CC1=CC(=CC=C1)C(C2=CC=CC=C2)NCCN3C(=NC=C3[N+](=O)[O-])C
InChI
InChI=1S/C20H22N4O2/c1-15-7-6-10-18(13-15)20(17-8-4-3-5-9-17)21-11-12-23-16(2)22-14-19(23)24(25)26/h3-10,13-14,20-21H,11-12H2,1-2H3
InChIKey
VSOSTTBAOBHXAS-UHFFFAOYSA-N
Compound name
2-(2-methyl-5-nitroimidazol-1-yl)-N-[(3-methylphenyl)-phenylmethyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

350.1743 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.18158 183.5
[M+Na]+ 373.16352 187.9
[M-H]- 349.16702 190.7
[M+NH4]+ 368.20812 193.8
[M+K]+ 389.13746 178.7
[M+H-H2O]+ 333.17156 177.1
[M+HCOO]- 395.17250 206.1
[M+CH3COO]- 409.18815 211.5
[M+Na-2H]- 371.14897 187.3
[M]+ 350.17375 182.1
[M]- 350.17485 182.1
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.