CID 510155

3,5-dinitro-n-(2-quinolylmethyl)benzamide

Structural Information

Molecular Formula
C17H12N4O5
SMILES
C1=CC=C2C(=C1)C=CC(=N2)CNC(=O)C3=CC(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C17H12N4O5/c22-17(12-7-14(20(23)24)9-15(8-12)21(25)26)18-10-13-6-5-11-3-1-2-4-16(11)19-13/h1-9H,10H2,(H,18,22)
InChIKey
CAIQFZPMDLXELN-UHFFFAOYSA-N
Compound name
3,5-dinitro-N-(quinolin-2-ylmethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.08078 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.08806 176.1
[M+Na]+ 375.07000 179.4
[M-H]- 351.07350 181.9
[M+NH4]+ 370.11460 185.1
[M+K]+ 391.04394 167.7
[M+H-H2O]+ 335.07804 174.7
[M+HCOO]- 397.07898 198.8
[M+CH3COO]- 411.09463 204.4
[M+Na-2H]- 373.05545 185.9
[M]+ 352.08023 172.6
[M]- 352.08133 172.6
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.