CID 24847220

Brn 4479235

Structural Information

Molecular Formula
C13H9N3OS
SMILES
C1C2=NN=C(N2C3=CC=CC=C3O1)C4=CC=CS4
InChI
InChI=1S/C13H9N3OS/c1-2-5-10-9(4-1)16-12(8-17-10)14-15-13(16)11-6-3-7-18-11/h1-7H,8H2
InChIKey
ULIWGJAXQWZSFZ-UHFFFAOYSA-N
Compound name
1-thiophen-2-yl-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

255.04663 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.05391 151.5
[M+Na]+ 278.03585 167.4
[M+NH4]+ 273.08045 161.5
[M+K]+ 294.00979 161.4
[M-H]- 254.03935 156.9
[M+Na-2H]- 276.02130 159.0
[M]+ 255.04608 156.0
[M]- 255.04718 156.0
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.