CID 232269

4-methoxy-2,3-dinitroaniline

Structural Information

Molecular Formula
C7H7N3O5
SMILES
COC1=C(C(=C(C=C1)N)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H7N3O5/c1-15-5-3-2-4(8)6(9(11)12)7(5)10(13)14/h2-3H,8H2,1H3
InChIKey
KKIFNGUMEDQAHY-UHFFFAOYSA-N
Compound name
4-methoxy-2,3-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

6
Patents

213.03857 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.045846 140.4
[M+Na]+ 236.027788 147.4
[M-H]- 212.031294 144.2
[M+NH4]+ 231.072393 156.5
[M+K]+ 252.001728 138.4
[M+H-H2O]+ 196.035830 143.1
[M+HCOO]- 258.036771 167.3
[M+CH3COO]- 272.052421 178.6
[M+Na-2H]- 234.013236 148.8
[M]+ 213.03802142 137.6
[M]- 213.03911858 137.6
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