CID 12029

1,5-dimethyl-2,4-dinitrobenzene

Structural Information

Molecular Formula
C8H8N2O4
SMILES
CC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C
InChI
InChI=1S/C8H8N2O4/c1-5-3-6(2)8(10(13)14)4-7(5)9(11)12/h3-4H,1-2H3
InChIKey
FOWXIRIJHSFCRC-UHFFFAOYSA-N
Compound name
1,5-dimethyl-2,4-dinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

146
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 139.7
[M+Na]+ 219.03762 147.6
[M-H]- 195.04112 144.2
[M+NH4]+ 214.08222 157.4
[M+K]+ 235.01156 138.4
[M+H-H2O]+ 179.04566 143.1
[M+HCOO]- 241.04660 165.9
[M+CH3COO]- 255.06225 175.8
[M+Na-2H]- 217.02307 147.9
[M]+ 196.04785 137.9
[M]- 196.04895 137.9
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