CID 378551

Nsc661186

Structural Information

Molecular Formula
C20H17NOS
SMILES
CCC1(C(=O)C2=CC=CN2C3=CC=CC=C3S1)C4=CC=CC=C4
InChI
InChI=1S/C20H17NOS/c1-2-20(15-9-4-3-5-10-15)19(22)17-12-8-14-21(17)16-11-6-7-13-18(16)23-20/h3-14H,2H2,1H3
InChIKey
RRYRKNNNMOVSRI-UHFFFAOYSA-N
Compound name
6-ethyl-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

319.1031 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.11038 178.8
[M+Na]+ 342.09232 187.6
[M-H]- 318.09582 187.4
[M+NH4]+ 337.13692 197.2
[M+K]+ 358.06626 184.4
[M+H-H2O]+ 302.10036 172.5
[M+HCOO]- 364.10130 193.9
[M+CH3COO]- 378.11695 189.7
[M+Na-2H]- 340.07777 181.2
[M]+ 319.10255 178.7
[M]- 319.10365 178.7
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.