CID 24847193

Brn 4516447

Structural Information

Molecular Formula
C13H8ClN3OS
SMILES
C1C2=NN=C(N2C3=C(S1)C=C(C=C3)Cl)C4=CC=CO4
InChI
InChI=1S/C13H8ClN3OS/c14-8-3-4-9-11(6-8)19-7-12-15-16-13(17(9)12)10-2-1-5-18-10/h1-6H,7H2
InChIKey
WXMYOQVHGQKIQI-UHFFFAOYSA-N
Compound name
7-chloro-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

289.00766 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.01494 160.3
[M+Na]+ 311.99688 174.8
[M-H]- 288.00038 167.4
[M+NH4]+ 307.04148 178.5
[M+K]+ 327.97082 169.9
[M+H-H2O]+ 272.00492 153.9
[M+HCOO]- 334.00586 172.5
[M+CH3COO]- 348.02151 173.8
[M+Na-2H]- 309.98233 163.3
[M]+ 289.00711 167.7
[M]- 289.00821 167.7
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.