CID 69120

1,2-dimethyl-4,5-dinitrobenzene

Structural Information

Molecular Formula
C8H8N2O4
SMILES
CC1=CC(=C(C=C1C)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C8H8N2O4/c1-5-3-7(9(11)12)8(10(13)14)4-6(5)2/h3-4H,1-2H3
InChIKey
IBJDGNVJTZEYRU-UHFFFAOYSA-N
Compound name
1,2-dimethyl-4,5-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

82
Patents

196.0484 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.05568 142.1
[M+Na]+ 219.03762 156.3
[M+NH4]+ 214.08222 149.9
[M+K]+ 235.01156 163.6
[M-H]- 195.04112 146.5
[M+Na-2H]- 217.02307 147.6
[M]+ 196.04785 145.2
[M]- 196.04895 145.2
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