CID 69442

2,4,6-trinitro-m-xylene

Structural Information

Molecular Formula
C8H7N3O6
SMILES
CC1=C(C(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C)[N+](=O)[O-]
InChI
InChI=1S/C8H7N3O6/c1-4-6(9(12)13)3-7(10(14)15)5(2)8(4)11(16)17/h3H,1-2H3
InChIKey
GGGVOOMKPJYWDF-UHFFFAOYSA-N
Compound name
2,4-dimethyl-1,3,5-trinitrobenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

142
Patents

241.03348 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.04076 152.9
[M+Na]+ 264.02270 184.6
[M-H]- 240.02620 178.2
[M+NH4]+ 259.06730 182.3
[M+K]+ 279.99664 146.6
[M+H-H2O]+ 224.03074 159.5
[M+HCOO]- 286.03168 197.2
[M+CH3COO]- 300.04733 180.9
[M+Na-2H]- 262.00815 161.3
[M]+ 241.03293 169.0
[M]- 241.03403 169.0
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