CID 3062854

8-chloro-1-phenyl-4h-(1,2,4)triazolo(3,4-c)(1,4)benzothiazine

Structural Information

Molecular Formula
C15H10ClN3S
SMILES
C1C2=NN=C(N2C3=C(S1)C=CC(=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C15H10ClN3S/c16-11-6-7-13-12(8-11)19-14(9-20-13)17-18-15(19)10-4-2-1-3-5-10/h1-8H,9H2
InChIKey
KEWLKPZQVXDXNH-UHFFFAOYSA-N
Compound name
8-chloro-1-phenyl-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

299.02838 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.03566 163.9
[M+Na]+ 322.01760 176.2
[M-H]- 298.02110 169.0
[M+NH4]+ 317.06220 180.7
[M+K]+ 337.99154 168.8
[M+H-H2O]+ 282.02564 155.8
[M+HCOO]- 344.02658 173.6
[M+CH3COO]- 358.04223 175.7
[M+Na-2H]- 320.00305 167.9
[M]+ 299.02783 167.6
[M]- 299.02893 167.6
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.