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]+ 198.050936 137.5
[M+Na]+ 220.032878 144.7
[M-H]- 196.036384 141.4
[M+NH4]+ 215.077483 154.3
[M+K]+ 236.006818 135.2
[M+H-H2O]+ 180.040920 140.5
[M+HCOO]- 242.041861 164.3
[M+CH3COO]- 256.057511 176.4
[M+Na-2H]- 218.018326 145.7
[M]+ 197.04311142 133.5
[M]- 197.04420858 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

literature stripe

Patent stripe

patents stripe