CID 110724

Sq 10,777

Structural Information

Molecular Formula
C23H29N3OS
SMILES
CN1CCN(CC1)CCCN2C(=O)CC(SC3=CC=CC=C32)C4=CC=CC=C4
InChI
InChI=1S/C23H29N3OS/c1-24-14-16-25(17-15-24)12-7-13-26-20-10-5-6-11-21(20)28-22(18-23(26)27)19-8-3-2-4-9-19/h2-6,8-11,22H,7,12-18H2,1H3
InChIKey
JLKHUZHSDBQLLN-UHFFFAOYSA-N
Compound name
5-[3-(4-methylpiperazin-1-yl)propyl]-2-phenyl-2,3-dihydro-1,5-benzothiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.20312 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.210396 198.8
[M+Na]+ 418.192338 202.1
[M-H]- 394.195844 204.2
[M+NH4]+ 413.236943 206.3
[M+K]+ 434.166278 199.3
[M+H-H2O]+ 378.200380 187.4
[M+HCOO]- 440.201321 205.5
[M+CH3COO]- 454.216971 204.8
[M+Na-2H]- 416.177786 196.5
[M]+ 395.20257142 192.8
[M]- 395.20366858 192.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.