CID 351138

N-methyl-3,5-dinitrobenzamide

Structural Information

Molecular Formula
C8H7N3O5
SMILES
CNC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C8H7N3O5/c1-9-8(12)5-2-6(10(13)14)4-7(3-5)11(15)16/h2-4H,1H3,(H,9,12)
InChIKey
JFZRLYPCHVXTRQ-UHFFFAOYSA-N
Compound name
N-methyl-3,5-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

225.03857 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.04585 143.9
[M+Na]+ 248.02779 149.6
[M-H]- 224.03129 147.8
[M+NH4]+ 243.07239 159.4
[M+K]+ 264.00173 140.7
[M+H-H2O]+ 208.03583 146.4
[M+HCOO]- 270.03677 170.4
[M+CH3COO]- 284.05242 180.0
[M+Na-2H]- 246.01324 152.3
[M]+ 225.03802 140.6
[M]- 225.03912 140.6
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

patents stripe