CID 382090

Nsc669449

Structural Information

Molecular Formula
C12H7N5O2
SMILES
C1=CC=C(C(=C1)N2N=C3C=CC4=NON=C4C3=N2)O
InChI
InChI=1S/C12H7N5O2/c18-10-4-2-1-3-9(10)17-13-7-5-6-8-12(11(7)14-17)16-19-15-8/h1-6,18H
InChIKey
KIACNIKPMWVBNY-UHFFFAOYSA-N
Compound name
2-(triazolo[4,5-g][2,1,3]benzoxadiazol-7-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

253.05997 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.06725 151.7
[M+Na]+ 276.04919 166.1
[M-H]- 252.05269 155.5
[M+NH4]+ 271.09379 165.9
[M+K]+ 292.02313 161.7
[M+H-H2O]+ 236.05723 142.7
[M+HCOO]- 298.05817 171.9
[M+CH3COO]- 312.07382 165.0
[M+Na-2H]- 274.03464 159.7
[M]+ 253.05942 157.5
[M]- 253.06052 157.5
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.