CID 3038775

4-phenyl-5-(4-methylpiperazino)-7-methyl-2,3,4,5-tetrahydro-1-benzothiepin dimaleate hydrate

Structural Information

Molecular Formula
C22H28N2S
SMILES
CC1=CC2=C(C=C1)SCCC(C2N3CCN(CC3)C)C4=CC=CC=C4
InChI
InChI=1S/C22H28N2S/c1-17-8-9-21-20(16-17)22(24-13-11-23(2)12-14-24)19(10-15-25-21)18-6-4-3-5-7-18/h3-9,16,19,22H,10-15H2,1-2H3
InChIKey
NZDOQXGUYXFKRA-UHFFFAOYSA-N
Compound name
1-methyl-4-(7-methyl-4-phenyl-2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.19733 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.20461 187.7
[M+Na]+ 375.18655 191.2
[M-H]- 351.19005 194.7
[M+NH4]+ 370.23115 198.4
[M+K]+ 391.16049 188.7
[M+H-H2O]+ 335.19459 178.1
[M+HCOO]- 397.19553 195.7
[M+CH3COO]- 411.21118 195.0
[M+Na-2H]- 373.17200 185.8
[M]+ 352.19678 180.3
[M]- 352.19788 180.3
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.