CID 474862

9-(dimethylaminomethyl)-6-(4-fluorophenyl)-6h-pyrrolo[2,1-c][1,4]benzothiazepin-11-one

Structural Information

Molecular Formula
C21H19FN2OS
SMILES
CN(C)CC1=CC=C2N1C(=O)C3=CC=CC=C3SC2C4=CC=C(C=C4)F
InChI
InChI=1S/C21H19FN2OS/c1-23(2)13-16-11-12-18-20(14-7-9-15(22)10-8-14)26-19-6-4-3-5-17(19)21(25)24(16)18/h3-12,20H,13H2,1-2H3
InChIKey
RUMVMDRNTUTSPT-UHFFFAOYSA-N
Compound name
9-[(dimethylamino)methyl]-6-(4-fluorophenyl)-6H-pyrrolo[2,1-c][1,4]benzothiazepin-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

366.1202 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.12748 186.7
[M+Na]+ 389.10942 194.9
[M-H]- 365.11292 195.6
[M+NH4]+ 384.15402 202.2
[M+K]+ 405.08336 193.3
[M+H-H2O]+ 349.11746 179.3
[M+HCOO]- 411.11840 201.8
[M+CH3COO]- 425.13405 197.1
[M+Na-2H]- 387.09487 186.3
[M]+ 366.11965 187.2
[M]- 366.12075 187.2
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.