CID 16105

1977-09-9

Structural Information

Molecular Formula
C18H19N3S
SMILES
CN1CCN(CC1)C2=NC3=CC=CC=C3SC4=CC=CC=C42
InChI
InChI=1S/C18H19N3S/c1-20-10-12-21(13-11-20)18-14-6-2-4-8-16(14)22-17-9-5-3-7-15(17)19-18/h2-9H,10-13H2,1H3
InChIKey
SFMINLHQDVFHIR-UHFFFAOYSA-N
Compound name
6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

68
Patents

309.12997 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.13725 172.9
[M+Na]+ 332.11919 186.7
[M+NH4]+ 327.16379 182.0
[M+K]+ 348.09313 177.0
[M-H]- 308.12269 177.7
[M+Na-2H]- 330.10464 180.2
[M]+ 309.12942 176.9
[M]- 309.13052 176.9
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