CID 4406998

2,4-dimethyl-3,6-dinitroaniline

Structural Information

Molecular Formula
C8H9N3O4
SMILES
CC1=CC(=C(C(=C1[N+](=O)[O-])C)N)[N+](=O)[O-]
InChI
InChI=1S/C8H9N3O4/c1-4-3-6(10(12)13)7(9)5(2)8(4)11(14)15/h3H,9H2,1-2H3
InChIKey
HNBOFEYMEGSMIR-UHFFFAOYSA-N
Compound name
2,4-dimethyl-3,6-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

211.05931 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.06659 142.0
[M+Na]+ 234.04853 149.7
[M-H]- 210.05203 146.1
[M+NH4]+ 229.09313 158.6
[M+K]+ 250.02247 140.0
[M+H-H2O]+ 194.05657 145.1
[M+HCOO]- 256.05751 168.4
[M+CH3COO]- 270.07316 180.6
[M+Na-2H]- 232.03398 149.1
[M]+ 211.05876 138.7
[M]- 211.05986 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

No literature data available for this compound.

Patent stripe

patents stripe