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 172.4
[M+Na]+ 332.08282 181.7
[M-H]- 308.08632 178.7
[M+NH4]+ 327.12742 186.9
[M+K]+ 348.05676 179.6
[M+H-H2O]+ 292.09086 164.0
[M+HCOO]- 354.09180 186.0
[M+CH3COO]- 368.10745 183.0
[M+Na-2H]- 330.06827 175.2
[M]+ 309.09305 172.8
[M]- 309.09415 172.8
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.