CID 379413

Nsc663955

Structural Information

Molecular Formula
C12H7N5O
SMILES
C1=CC=C(C=C1)N2N=C3C=CC4=NON=C4C3=N2
InChI
InChI=1S/C12H7N5O/c1-2-4-8(5-3-1)17-13-9-6-7-10-12(11(9)14-17)16-18-15-10/h1-7H
InChIKey
UCJIIFNNCIAKES-UHFFFAOYSA-N
Compound name
7-phenyltriazolo[4,5-g][2,1,3]benzoxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

237.06506 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.07234 147.7
[M+Na]+ 260.05428 161.9
[M-H]- 236.05778 152.3
[M+NH4]+ 255.09888 163.0
[M+K]+ 276.02822 157.7
[M+H-H2O]+ 220.06232 138.1
[M+HCOO]- 282.06326 169.2
[M+CH3COO]- 296.07891 161.4
[M+Na-2H]- 258.03973 156.7
[M]+ 237.06451 153.4
[M]- 237.06561 153.4
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

No patent data available for this compound.