CID 3066660

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

Structural Information

Molecular Formula
C17H14ClN3S
SMILES
CC1CC2=NN=C(N2C3=C(S1)C=CC(=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C17H14ClN3S/c1-11-9-16-19-20-17(12-5-3-2-4-6-12)21(16)14-10-13(18)7-8-15(14)22-11/h2-8,10-11H,9H2,1H3
InChIKey
ZXVRZCHPSSADOB-UHFFFAOYSA-N
Compound name
9-chloro-5-methyl-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

327.0597 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.06698 173.6
[M+Na]+ 350.04892 188.6
[M+NH4]+ 345.09352 182.9
[M+K]+ 366.02286 180.2
[M-H]- 326.05242 178.1
[M+Na-2H]- 348.03437 180.8
[M]+ 327.05915 178.1
[M]- 327.06025 178.1
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.