CID 84131

2-ethyl-1,3-dinitrobenzene

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

196.0484 Da
Monoisotopic Mass

2.5
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

literature stripe

Patent stripe

patents stripe