CID 12767673

3,4-dimethyl-2,6-dinitroaniline

Structural Information

Molecular Formula
C8H9N3O4
SMILES
CC1=CC(=C(C(=C1C)[N+](=O)[O-])N)[N+](=O)[O-]
InChI
InChI=1S/C8H9N3O4/c1-4-3-6(10(12)13)7(9)8(5(4)2)11(14)15/h3H,9H2,1-2H3
InChIKey
MHTNLJYRURGLAC-UHFFFAOYSA-N
Compound name
3,4-dimethyl-2,6-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

92
Patents

211.05931 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.066586 142.0
[M+Na]+ 234.048528 149.7
[M-H]- 210.052034 146.1
[M+NH4]+ 229.093133 158.6
[M+K]+ 250.022468 140.0
[M+H-H2O]+ 194.056570 145.1
[M+HCOO]- 256.057511 168.4
[M+CH3COO]- 270.073161 180.6
[M+Na-2H]- 232.033976 149.1
[M]+ 211.05876142 138.7
[M]- 211.05985858 138.7
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