CID 467441

Chembl330036

Structural Information

Molecular Formula
C20H16ClNOS
SMILES
CCC1(C(=O)C2=CC=CN2C3=C(S1)C(=CC=C3)Cl)C4=CC=CC=C4
InChI
InChI=1S/C20H16ClNOS/c1-2-20(14-8-4-3-5-9-14)19(23)17-12-7-13-22(17)16-11-6-10-15(21)18(16)24-20/h3-13H,2H2,1H3
InChIKey
LVWNWAQCVWJSGW-UHFFFAOYSA-N
Compound name
4-chloro-6-ethyl-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

353.06412 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.07140 184.5
[M+Na]+ 376.05334 195.4
[M-H]- 352.05684 193.1
[M+NH4]+ 371.09794 202.8
[M+K]+ 392.02728 191.1
[M+H-H2O]+ 336.06138 178.2
[M+HCOO]- 398.06232 195.3
[M+CH3COO]- 412.07797 195.5
[M+Na-2H]- 374.03879 186.0
[M]+ 353.06357 186.7
[M]- 353.06467 186.7
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.