CID 3043695

56056-96-3

Structural Information

Molecular Formula
C23H28N2S2
SMILES
CC(C)CSC1=CC2=C(C=C1)SC3=CC=CC=C3C=C2N4CCN(CC4)C
InChI
InChI=1S/C23H28N2S2/c1-17(2)16-26-19-8-9-23-20(15-19)21(25-12-10-24(3)11-13-25)14-18-6-4-5-7-22(18)27-23/h4-9,14-15,17H,10-13,16H2,1-3H3
InChIKey
FVTNRYOCMAYASC-UHFFFAOYSA-N
Compound name
1-methyl-4-[3-(2-methylpropylsulfanyl)benzo[b][1]benzothiepin-5-yl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.1694 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.176676 193.3
[M+Na]+ 419.158618 197.7
[M-H]- 395.162124 197.9
[M+NH4]+ 414.203223 203.9
[M+K]+ 435.132558 194.7
[M+H-H2O]+ 379.166660 185.5
[M+HCOO]- 441.167601 196.3
[M+CH3COO]- 455.183251 199.9
[M+Na-2H]- 417.144066 191.7
[M]+ 396.16885142 190.7
[M]- 396.16994858 190.7
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.