CID 11878

2,4,5-trinitrotoluene

Structural Information

Molecular Formula
C7H5N3O6
SMILES
CC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H5N3O6/c1-4-2-6(9(13)14)7(10(15)16)3-5(4)8(11)12/h2-3H,1H3
InChIKey
FZJGZCSVWGKDAK-UHFFFAOYSA-N
Compound name
1-methyl-2,4,5-trinitrobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

227.01784 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.02512 148.8
[M+Na]+ 250.00706 154.9
[M-H]- 226.01056 173.2
[M+NH4]+ 245.05166 177.3
[M+K]+ 265.98100 142.2
[M+H-H2O]+ 210.01510 155.3
[M+HCOO]- 272.01604 192.6
[M+CH3COO]- 286.03169 177.1
[M+Na-2H]- 247.99251 158.1
[M]+ 227.01729 144.7
[M]- 227.01839 144.7
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