CID 11887

2,4-dinitrophenetole

Structural Information

Molecular Formula
C8H8N2O5
SMILES
CCOC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C8H8N2O5/c1-2-15-8-4-3-6(9(11)12)5-7(8)10(13)14/h3-5H,2H2,1H3
InChIKey
YSOKMOXAGMIZFZ-UHFFFAOYSA-N
Compound name
1-ethoxy-2,4-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

144
Patents

212.04332 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.05060 150.2
[M+Na]+ 235.03254 156.9
[M+NH4]+ 230.07714 159.1
[M+K]+ 251.00648 166.3
[M-H]- 211.03604 148.8
[M+Na-2H]- 233.01799 150.2
[M]+ 212.04277 152.0
[M]- 212.04387 152.0
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