CID 3584241

5',6'-dinitro-o-acetotoluidide

Structural Information

Molecular Formula
C9H9N3O5
SMILES
CC1=C(C(=C(C=C1)[N+](=O)[O-])[N+](=O)[O-])NC(=O)C
InChI
InChI=1S/C9H9N3O5/c1-5-3-4-7(11(14)15)9(12(16)17)8(5)10-6(2)13/h3-4H,1-2H3,(H,10,13)
InChIKey
HHEFTOKUGQDGPB-UHFFFAOYSA-N
Compound name
N-(6-methyl-2,3-dinitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

239.05421 Da
Monoisotopic Mass

0.4
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.