CID 319009

2-(2,4-dinitrophenoxymethyl)oxirane

Structural Information

Molecular Formula
C9H8N2O6
SMILES
C1C(O1)COC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C9H8N2O6/c12-10(13)6-1-2-9(8(3-6)11(14)15)17-5-7-4-16-7/h1-3,7H,4-5H2
InChIKey
HQMLRVISGWALJZ-UHFFFAOYSA-N
Compound name
2-[(2,4-dinitrophenoxy)methyl]oxirane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

26
Patents

240.03824 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.045516 141.8
[M+Na]+ 263.027458 149.6
[M-H]- 239.030964 150.1
[M+NH4]+ 258.072063 151.5
[M+K]+ 279.001398 140.5
[M+H-H2O]+ 223.035500 143.6
[M+HCOO]- 285.036441 167.2
[M+CH3COO]- 299.052091 184.0
[M+Na-2H]- 261.012906 152.5
[M]+ 240.03769142 144.0
[M]- 240.03878858 144.0
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