CID 379414

Nsc663956

Structural Information

Molecular Formula
C13H9N5O2
SMILES
COC1=CC2=NN(N=C2C3=NON=C13)C4=CC=CC=C4
InChI
InChI=1S/C13H9N5O2/c1-19-10-7-9-11(13-12(10)16-20-17-13)15-18(14-9)8-5-3-2-4-6-8/h2-7H,1H3
InChIKey
RTCKXCZPNDXXDC-UHFFFAOYSA-N
Compound name
4-methoxy-7-phenyltriazolo[4,5-g][2,1,3]benzoxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

267.07562 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.08290 156.2
[M+Na]+ 290.06484 170.5
[M-H]- 266.06834 161.1
[M+NH4]+ 285.10944 170.4
[M+K]+ 306.03878 166.6
[M+H-H2O]+ 250.07288 146.6
[M+HCOO]- 312.07382 177.4
[M+CH3COO]- 326.08947 169.6
[M+Na-2H]- 288.05029 163.9
[M]+ 267.07507 163.9
[M]- 267.07617 163.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.