CID 510158

Schembl11830839

Structural Information

Molecular Formula
C14H12N4O5
SMILES
CC1=NC(=CC=C1)CNC(=O)C2=CC(=CC(=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C14H12N4O5/c1-9-3-2-4-11(16-9)8-15-14(19)10-5-12(17(20)21)7-13(6-10)18(22)23/h2-7H,8H2,1H3,(H,15,19)
InChIKey
BFGPOUNWOJOKTN-UHFFFAOYSA-N
Compound name
N-[(6-methylpyridin-2-yl)methyl]-3,5-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

316.08078 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.08806 168.7
[M+Na]+ 339.07000 173.0
[M-H]- 315.07350 174.2
[M+NH4]+ 334.11460 178.8
[M+K]+ 355.04394 162.1
[M+H-H2O]+ 299.07804 168.3
[M+HCOO]- 361.07898 193.1
[M+CH3COO]- 375.09463 197.5
[M+Na-2H]- 337.05545 176.8
[M]+ 316.08023 165.5
[M]- 316.08133 165.5
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.