CID 467440

Chembl90736

Structural Information

Molecular Formula
C21H19NOS
SMILES
CCC1(C(=O)C2=CC=CN2C3=C(S1)C=CC(=C3)C)C4=CC=CC=C4
InChI
InChI=1S/C21H19NOS/c1-3-21(16-8-5-4-6-9-16)20(23)17-10-7-13-22(17)18-14-15(2)11-12-19(18)24-21/h4-14H,3H2,1-2H3
InChIKey
CJQFMTPUGKECTK-UHFFFAOYSA-N
Compound name
6-ethyl-2-methyl-6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

333.11874 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.12602 182.6
[M+Na]+ 356.10796 191.7
[M-H]- 332.11146 191.4
[M+NH4]+ 351.15256 200.7
[M+K]+ 372.08190 188.4
[M+H-H2O]+ 316.11600 176.3
[M+HCOO]- 378.11694 197.3
[M+CH3COO]- 392.13259 193.4
[M+Na-2H]- 354.09341 183.9
[M]+ 333.11819 183.2
[M]- 333.11929 183.2
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.