CID 24847215

Brn 4487220

Structural Information

Molecular Formula
C16H13N3O
SMILES
C1C2=NN=C(N2C3=CC=CC=C3O1)CC4=CC=CC=C4
InChI
InChI=1S/C16H13N3O/c1-2-6-12(7-3-1)10-15-17-18-16-11-20-14-9-5-4-8-13(14)19(15)16/h1-9H,10-11H2
InChIKey
GLDJTPJZKPGGHA-UHFFFAOYSA-N
Compound name
1-benzyl-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

263.10587 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.11315 158.8
[M+Na]+ 286.09509 168.2
[M-H]- 262.09859 163.8
[M+NH4]+ 281.13969 173.4
[M+K]+ 302.06903 163.6
[M+H-H2O]+ 246.10313 148.7
[M+HCOO]- 308.10407 176.5
[M+CH3COO]- 322.11972 170.4
[M+Na-2H]- 284.08054 166.4
[M]+ 263.10532 159.5
[M]- 263.10642 159.5
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.