CID 3460084

4',5'-dinitro-o-acetotoluidide

Structural Information

Molecular Formula
C9H9N3O5
SMILES
CC1=CC(=C(C=C1NC(=O)C)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C9H9N3O5/c1-5-3-8(11(14)15)9(12(16)17)4-7(5)10-6(2)13/h3-4H,1-2H3,(H,10,13)
InChIKey
LXDMWBVGAKDYTA-UHFFFAOYSA-N
Compound name
N-(2-methyl-4,5-dinitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

239.05421 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.06149 148.3
[M+Na]+ 262.04343 154.5
[M-H]- 238.04693 152.4
[M+NH4]+ 257.08803 163.5
[M+K]+ 278.01737 145.4
[M+H-H2O]+ 222.05147 150.8
[M+HCOO]- 284.05241 174.4
[M+CH3COO]- 298.06806 184.1
[M+Na-2H]- 260.02888 155.6
[M]+ 239.05366 145.7
[M]- 239.05476 145.7
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