CID 6411355

5,6-dinitro-1h-benzotriazole

Structural Information

Molecular Formula
C6H3N5O4
SMILES
C1=C(C(=CC2=NNN=C21)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C6H3N5O4/c12-10(13)5-1-3-4(8-9-7-3)2-6(5)11(14)15/h1-2H,(H,7,8,9)
InChIKey
JPRYBINHZZTLIF-UHFFFAOYSA-N
Compound name
5,6-dinitro-2H-benzotriazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

209.01851 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.02579 136.3
[M+Na]+ 232.00773 144.7
[M-H]- 208.01123 137.2
[M+NH4]+ 227.05233 151.0
[M+K]+ 247.98167 134.1
[M+H-H2O]+ 192.01577 137.6
[M+HCOO]- 254.01671 159.8
[M+CH3COO]- 268.03236 171.5
[M+Na-2H]- 229.99318 149.6
[M]+ 209.01796 133.1
[M]- 209.01906 133.1
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