CID 11771

1,3,5-trimethyl-2,4,6-trinitrobenzene

Structural Information

Molecular Formula
C9H9N3O6
SMILES
CC1=C(C(=C(C(=C1[N+](=O)[O-])C)[N+](=O)[O-])C)[N+](=O)[O-]
InChI
InChI=1S/C9H9N3O6/c1-4-7(10(13)14)5(2)9(12(17)18)6(3)8(4)11(15)16/h1-3H3
InChIKey
YVJCXMCIFPUNDO-UHFFFAOYSA-N
Compound name
1,3,5-trimethyl-2,4,6-trinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

255.04913 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.056406 181.0
[M+Na]+ 278.038348 189.1
[M-H]- 254.041854 183.2
[M+NH4]+ 273.082953 187.4
[M+K]+ 294.012288 150.8
[M+H-H2O]+ 238.046390 163.6
[M+HCOO]- 300.047331 201.7
[M+CH3COO]- 314.062981 184.8
[M+Na-2H]- 276.023796 164.4
[M]+ 255.04858142 173.6
[M]- 255.04967858 173.6
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