CID 3066658

1,2,4-triazolo(3,4-d)-1,5-benzothiazepine, 4,5-dihydro-9-methoxy-1-phenyl-

Structural Information

Molecular Formula
C17H15N3OS
SMILES
COC1=CC2=C(C=C1)SCCC3=NN=C(N32)C4=CC=CC=C4
InChI
InChI=1S/C17H15N3OS/c1-21-13-7-8-15-14(11-13)20-16(9-10-22-15)18-19-17(20)12-5-3-2-4-6-12/h2-8,11H,9-10H2,1H3
InChIKey
AVCFJCLJJBUREJ-UHFFFAOYSA-N
Compound name
9-methoxy-1-phenyl-4,5-dihydro-[1,2,4]triazolo[3,4-d][1,5]benzothiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.0936 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.10088 171.2
[M+Na]+ 332.08282 184.6
[M+NH4]+ 327.12742 179.7
[M+K]+ 348.05676 177.3
[M-H]- 308.08632 175.1
[M+Na-2H]- 330.06827 178.1
[M]+ 309.09305 174.9
[M]- 309.09415 174.9
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.