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]+ 396.21040 198.8
[M+Na]+ 418.19234 202.1
[M-H]- 394.19584 204.2
[M+NH4]+ 413.23694 206.3
[M+K]+ 434.16628 199.3
[M+H-H2O]+ 378.20038 187.4
[M+HCOO]- 440.20132 205.5
[M+CH3COO]- 454.21697 204.8
[M+Na-2H]- 416.17779 196.5
[M]+ 395.20257 192.8
[M]- 395.20367 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.