CID 7434

1,3,5-trinitrobenzene

Structural Information

Molecular Formula
C6H3N3O6
SMILES
C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C6H3N3O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H
InChIKey
UATJOMSPNYCXIX-UHFFFAOYSA-N
Compound name
1,3,5-trinitrobenzene
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

293
References

9142
Patents

213.00218 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.00946 144.7
[M+Na]+ 235.99140 150.2
[M-H]- 211.99490 148.4
[M+NH4]+ 231.03600 172.2
[M+K]+ 251.96534 137.8
[M+H-H2O]+ 195.99944 151.1
[M+HCOO]- 258.00038 188.0
[M+CH3COO]- 272.01603 173.3
[M+Na-2H]- 233.97685 154.8
[M]+ 213.00163 139.8
[M]- 213.00273 139.8
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