CID 37182

2-methyl-3,5-dinitroaniline

Structural Information

Molecular Formula
C7H7N3O4
SMILES
CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N
InChI
InChI=1S/C7H7N3O4/c1-4-6(8)2-5(9(11)12)3-7(4)10(13)14/h2-3H,8H2,1H3
InChIKey
IEEJAAUSLQCGJH-UHFFFAOYSA-N
Compound name
2-methyl-3,5-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

99
References

268
Patents

197.04366 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.05094 137.5
[M+Na]+ 220.03288 144.7
[M-H]- 196.03638 141.4
[M+NH4]+ 215.07748 154.3
[M+K]+ 236.00682 135.2
[M+H-H2O]+ 180.04092 140.5
[M+HCOO]- 242.04186 164.3
[M+CH3COO]- 256.05751 176.4
[M+Na-2H]- 218.01833 145.7
[M]+ 197.04311 133.5
[M]- 197.04421 133.5
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.