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

145
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 143.7
[M+Na]+ 235.03254 150.4
[M-H]- 211.03604 147.7
[M+NH4]+ 230.07714 160.2
[M+K]+ 251.00648 141.6
[M+H-H2O]+ 195.04058 146.5
[M+HCOO]- 257.04152 170.0
[M+CH3COO]- 271.05717 176.8
[M+Na-2H]- 233.01799 152.5
[M]+ 212.04277 142.7
[M]- 212.04387 142.7
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