CID 22333258

Brn 4512258

Structural Information

Molecular Formula
C16H13N3O2
SMILES
COC1=CC=C(C=C1)C2=NN=C3N2C4=CC=CC=C4OC3
InChI
InChI=1S/C16H13N3O2/c1-20-12-8-6-11(7-9-12)16-18-17-15-10-21-14-5-3-2-4-13(14)19(15)16/h2-9H,10H2,1H3
InChIKey
HBWIBJRNJVOQPF-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzoxazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.10077 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.10805 162.7
[M+Na]+ 302.08999 172.9
[M-H]- 278.09349 168.2
[M+NH4]+ 297.13459 176.9
[M+K]+ 318.06393 168.9
[M+H-H2O]+ 262.09803 152.8
[M+HCOO]- 324.09897 180.6
[M+CH3COO]- 338.11462 174.5
[M+Na-2H]- 300.07544 169.6
[M]+ 279.10022 165.2
[M]- 279.10132 165.2
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.