CID 79231

5327-44-6

Structural Information

Molecular Formula
C7H6N2O5
SMILES
COC1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H6N2O5/c1-14-7-3-5(8(10)11)2-6(4-7)9(12)13/h2-4H,1H3
InChIKey
OTMLGCBMOMNGCV-UHFFFAOYSA-N
Compound name
1-methoxy-3,5-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

101
Patents

198.02766 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.03494 138.7
[M+Na]+ 221.01688 145.8
[M-H]- 197.02038 142.9
[M+NH4]+ 216.06148 155.8
[M+K]+ 236.99082 137.3
[M+H-H2O]+ 181.02492 141.7
[M+HCOO]- 243.02586 165.4
[M+CH3COO]- 257.04151 173.8
[M+Na-2H]- 219.00233 148.1
[M]+ 198.02711 137.4
[M]- 198.02821 137.4
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