CID 3113354

N-isobutyl-3,5-dinitrobenzamide

Structural Information

Molecular Formula
C11H13N3O5
SMILES
CC(C)CNC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C11H13N3O5/c1-7(2)6-12-11(15)8-3-9(13(16)17)5-10(4-8)14(18)19/h3-5,7H,6H2,1-2H3,(H,12,15)
InChIKey
UMWOXYJRLFRVOH-UHFFFAOYSA-N
Compound name
N-(2-methylpropyl)-3,5-dinitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

267.0855 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.09278 157.7
[M+Na]+ 290.07472 162.0
[M-H]- 266.07822 161.1
[M+NH4]+ 285.11932 171.5
[M+K]+ 306.04866 152.9
[M+H-H2O]+ 250.08276 159.8
[M+HCOO]- 312.08370 182.3
[M+CH3COO]- 326.09935 189.5
[M+Na-2H]- 288.06017 163.5
[M]+ 267.08495 154.8
[M]- 267.08605 154.8
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