CID 126374

Btm 1042 hydrochloride

Structural Information

Molecular Formula
C21H25N3OS
SMILES
CN1CCN(CC1)C[C@@H]2[C@@H](SC3=CC=CC=C3NC2=O)C4=CC=CC=C4
InChI
InChI=1S/C21H25N3OS/c1-23-11-13-24(14-12-23)15-17-20(16-7-3-2-4-8-16)26-19-10-6-5-9-18(19)22-21(17)25/h2-10,17,20H,11-15H2,1H3,(H,22,25)/t17-,20+/m1/s1
InChIKey
YGOYABDTPZVXLE-XLIONFOSSA-N
Compound name
(2R,3S)-3-[(4-methylpiperazin-1-yl)methyl]-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

6
Patents

367.17184 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.17912 191.0
[M+Na]+ 390.16106 202.7
[M+NH4]+ 385.20566 198.2
[M+K]+ 406.13500 193.6
[M-H]- 366.16456 195.7
[M+Na-2H]- 388.14651 197.0
[M]+ 367.17129 194.5
[M]- 367.17239 194.5
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