CID 6481818

3-(imidazol-1-ylmethyl)-n-[(3-nitrophenyl)methyl]aniline

Structural Information

Molecular Formula
C17H16N4O2
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])CNC2=CC=CC(=C2)CN3C=CN=C3
InChI
InChI=1S/C17H16N4O2/c22-21(23)17-6-2-3-14(10-17)11-19-16-5-1-4-15(9-16)12-20-8-7-18-13-20/h1-10,13,19H,11-12H2
InChIKey
RIVMVLUTIDGGCL-UHFFFAOYSA-N
Compound name
3-(imidazol-1-ylmethyl)-N-[(3-nitrophenyl)methyl]aniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.12732 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.13460 169.1
[M+Na]+ 331.11654 174.3
[M-H]- 307.12004 176.3
[M+NH4]+ 326.16114 180.9
[M+K]+ 347.09048 165.2
[M+H-H2O]+ 291.12458 162.9
[M+HCOO]- 353.12552 193.8
[M+CH3COO]- 367.14117 200.8
[M+Na-2H]- 329.10199 176.3
[M]+ 308.12677 166.9
[M]- 308.12787 166.9
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.