CID 24847201

Brn 4479513

Structural Information

Molecular Formula
C13H9N3OS
SMILES
C1C2=NN=C(N2C3=CC=CC=C3S1)C4=CC=CO4
InChI
InChI=1S/C13H9N3OS/c1-2-6-11-9(4-1)16-12(8-18-11)14-15-13(16)10-5-3-7-17-10/h1-7H,8H2
InChIKey
OTXQQDGRCQCCLC-UHFFFAOYSA-N
Compound name
1-(furan-2-yl)-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazine
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]+ 256.053906 151.6
[M+Na]+ 278.035848 164.7
[M-H]- 254.039354 158.6
[M+NH4]+ 273.080453 170.1
[M+K]+ 294.009788 161.2
[M+H-H2O]+ 238.043890 145.0
[M+HCOO]- 300.044831 168.8
[M+CH3COO]- 314.060481 165.5
[M+Na-2H]- 276.021296 156.0
[M]+ 255.04608142 156.8
[M]- 255.04717858 156.8
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.