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 175.1
[M+Na]+ 350.04892 186.7
[M-H]- 326.05242 181.3
[M+NH4]+ 345.09352 190.3
[M+K]+ 366.02286 183.0
[M+H-H2O]+ 310.05696 166.6
[M+HCOO]- 372.05790 184.2
[M+CH3COO]- 386.07355 185.9
[M+Na-2H]- 348.03437 176.8
[M]+ 327.05915 176.4
[M]- 327.06025 176.4
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.