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

7
Patents

211.05931 Da
Monoisotopic Mass

2.2
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

No literature data available for this compound.

Patent stripe

patents stripe