CID 62844

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

Structural Information

Molecular Formula
C6N12O6
SMILES
C1(=C(C(=C(C(=C1[N+](=O)[O-])N=[N+]=[N-])[N+](=O)[O-])N=[N+]=[N-])[N+](=O)[O-])N=[N+]=[N-]
InChI
InChI=1S/C6N12O6/c7-13-10-1-4(16(19)20)2(11-14-8)6(18(23)24)3(12-15-9)5(1)17(21)22
InChIKey
LIPDUIOSIFXENT-UHFFFAOYSA-N
Compound name
1,3,5-triazido-2,4,6-trinitrobenzene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

124
Patents

336.00638 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.01366 213.9
[M+Na]+ 358.99560 214.6
[M-H]- 334.99910 214.0
[M+NH4]+ 354.04020 214.6
[M+K]+ 374.96954 215.7
[M+H-H2O]+ 319.00364 214.5
[M+HCOO]- 381.00458 216.1
[M+CH3COO]- 395.02023 212.9
[M+Na-2H]- 356.98105 218.4
[M]+ 336.00583 214.7
[M]- 336.00693 214.7
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