CID 474858

Chembl325464

Structural Information

Molecular Formula
C18H17NO2S
SMILES
C1CC2C(SC3=CC=CC=C3C(=O)N2C1)(C4=CC=CC=C4)O
InChI
InChI=1S/C18H17NO2S/c20-17-14-9-4-5-10-15(14)22-18(21,13-7-2-1-3-8-13)16-11-6-12-19(16)17/h1-5,7-10,16,21H,6,11-12H2
InChIKey
NOBKWXHTKUURTH-UHFFFAOYSA-N
Compound name
6-hydroxy-6-phenyl-6a,7,8,9-tetrahydropyrrolo[2,1-c][1,4]benzothiazepin-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

311.098 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.10528 174.7
[M+Na]+ 334.08722 181.7
[M-H]- 310.09072 181.5
[M+NH4]+ 329.13182 192.5
[M+K]+ 350.06116 179.0
[M+H-H2O]+ 294.09526 168.8
[M+HCOO]- 356.09620 186.5
[M+CH3COO]- 370.11185 184.6
[M+Na-2H]- 332.07267 176.3
[M]+ 311.09745 171.1
[M]- 311.09855 171.1
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

patents stripe