CID 81547

7120-73-2

Structural Information

Molecular Formula
C12H8N4
SMILES
C1=CC=C2C(=C1)[N-][N+]3=C4C=CC=CC4=NN23
InChI
InChI=1S/C12H8N4/c1-3-7-11-9(5-1)13-16-12-8-4-2-6-10(12)14-15(11)16/h1-8H
InChIKey
GNYDVCSYVQXVGF-UHFFFAOYSA-N
Compound name
benzotriazolo[2,1-a]benzotriazol-5-ium-6-ide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

208.07489 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.08217 141.8
[M+Na]+ 231.06411 154.4
[M-H]- 207.06761 143.4
[M+NH4]+ 226.10871 161.1
[M+K]+ 247.03805 143.9
[M+H-H2O]+ 191.07215 137.8
[M+HCOO]- 253.07309 162.8
[M+CH3COO]- 267.08874 177.6
[M+Na-2H]- 229.04956 153.3
[M]+ 208.07434 142.2
[M]- 208.07544 142.2
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