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]+ 214.04585 140.4
[M+Na]+ 236.02779 147.4
[M-H]- 212.03129 144.2
[M+NH4]+ 231.07239 156.5
[M+K]+ 252.00173 138.4
[M+H-H2O]+ 196.03583 143.1
[M+HCOO]- 258.03677 167.3
[M+CH3COO]- 272.05242 178.6
[M+Na-2H]- 234.01324 148.8
[M]+ 213.03802 137.6
[M]- 213.03912 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.