CID 70999

1-ethyl-2,4-dinitrobenzene

Structural Information

Molecular Formula
C8H8N2O4
SMILES
CCC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C8H8N2O4/c1-2-6-3-4-7(9(11)12)5-8(6)10(13)14/h3-5H,2H2,1H3
InChIKey
RPQSKHWNIKZEAI-UHFFFAOYSA-N
Compound name
1-ethyl-2,4-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

446
Patents

196.0484 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.055676 140.5
[M+Na]+ 219.037618 147.5
[M-H]- 195.041124 144.6
[M+NH4]+ 214.082223 157.9
[M+K]+ 235.011558 138.3
[M+H-H2O]+ 179.045660 143.7
[M+HCOO]- 241.046601 166.8
[M+CH3COO]- 255.062251 174.7
[M+Na-2H]- 217.023066 149.2
[M]+ 196.04785142 138.3
[M]- 196.04894858 138.3
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.