CID 3043114

8-isopropyl-10-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin dimethanesulfonate

Structural Information

Molecular Formula
C22H28N2S
SMILES
CC(C)C1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C
InChI
InChI=1S/C22H28N2S/c1-16(2)17-8-9-22-19(14-17)20(24-12-10-23(3)11-13-24)15-18-6-4-5-7-21(18)25-22/h4-9,14,16,20H,10-13,15H2,1-3H3
InChIKey
VORFGHIXCJKNSV-UHFFFAOYSA-N
Compound name
1-methyl-4-(3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.19733 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.20461 185.2
[M+Na]+ 375.18655 189.4
[M-H]- 351.19005 190.4
[M+NH4]+ 370.23115 197.2
[M+K]+ 391.16049 187.2
[M+H-H2O]+ 335.19459 176.7
[M+HCOO]- 397.19553 192.1
[M+CH3COO]- 411.21118 192.8
[M+Na-2H]- 373.17200 184.3
[M]+ 352.19678 180.1
[M]- 352.19788 180.1
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.