CID 6481802

N-[3-(imidazol-1-ylmethyl)phenyl]-3,5-dinitro-benzamide

Structural Information

Molecular Formula
C17H13N5O5
SMILES
C1=CC(=CC(=C1)NC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-])CN3C=CN=C3
InChI
InChI=1S/C17H13N5O5/c23-17(13-7-15(21(24)25)9-16(8-13)22(26)27)19-14-3-1-2-12(6-14)10-20-5-4-18-11-20/h1-9,11H,10H2,(H,19,23)
InChIKey
PGQCWJIIUHEABZ-UHFFFAOYSA-N
Compound name
N-[3-(imidazol-1-ylmethyl)phenyl]-3,5-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.09167 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.09895 181.3
[M+Na]+ 390.08089 184.2
[M-H]- 366.08439 188.7
[M+NH4]+ 385.12549 189.0
[M+K]+ 406.05483 172.3
[M+H-H2O]+ 350.08893 179.1
[M+HCOO]- 412.08987 205.1
[M+CH3COO]- 426.10552 205.0
[M+Na-2H]- 388.06634 189.1
[M]+ 367.09112 177.2
[M]- 367.09222 177.2
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.