CID 135921772

Brn 4533992

Structural Information

Molecular Formula
C15H10ClN3OS
SMILES
C1C2=NN=C(N2C3=C(S1)C=C(C=C3)Cl)C4=CC=CC=C4O
InChI
InChI=1S/C15H10ClN3OS/c16-9-5-6-11-13(7-9)21-8-14-17-18-15(19(11)14)10-3-1-2-4-12(10)20/h1-7,20H,8H2
InChIKey
PCMBAXHCRAYZLK-UHFFFAOYSA-N
Compound name
2-(7-chloro-4H-[1,2,4]triazolo[3,4-c][1,4]benzothiazin-1-yl)phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.02332 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.03060 167.2
[M+Na]+ 338.01254 179.6
[M-H]- 314.01604 171.3
[M+NH4]+ 333.05714 182.8
[M+K]+ 353.98648 172.0
[M+H-H2O]+ 298.02058 159.8
[M+HCOO]- 360.02152 175.6
[M+CH3COO]- 374.03717 178.5
[M+Na-2H]- 335.99799 170.5
[M]+ 315.02277 171.0
[M]- 315.02387 171.0
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.