CID 474856

Chembl32853

Structural Information

Molecular Formula
C17H15NOS2
SMILES
C1C2CSC3=CC=CC=C3C(=O)N2C(S1)C4=CC=CC=C4
InChI
InChI=1S/C17H15NOS2/c19-16-14-8-4-5-9-15(14)20-10-13-11-21-17(18(13)16)12-6-2-1-3-7-12/h1-9,13,17H,10-11H2
InChIKey
KQZZRKVVWZKYDI-UHFFFAOYSA-N
Compound name
1-phenyl-1,3,3a,4-tetrahydro-[1,3]thiazolo[4,3-c][1,4]benzothiazepin-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

313.0595 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.06678 174.1
[M+Na]+ 336.04872 181.0
[M-H]- 312.05222 181.5
[M+NH4]+ 331.09332 190.9
[M+K]+ 352.02266 178.6
[M+H-H2O]+ 296.05676 169.1
[M+HCOO]- 358.05770 182.5
[M+CH3COO]- 372.07335 183.9
[M+Na-2H]- 334.03417 173.6
[M]+ 313.05895 171.4
[M]- 313.06005 171.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.