CID 217895

39841-95-7

Structural Information

Molecular Formula
C23H30N2S2
SMILES
CC(C)CSC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C
InChI
InChI=1S/C23H30N2S2/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/h4-9,15,17,21H,10-14,16H2,1-3H3
InChIKey
FUAUWFIXWPXSIT-UHFFFAOYSA-N
Compound name
1-methyl-4-[3-(2-methylpropylsulfanyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.18503 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.19231 193.6
[M+Na]+ 421.17425 196.9
[M-H]- 397.17775 197.7
[M+NH4]+ 416.21885 203.9
[M+K]+ 437.14819 194.1
[M+H-H2O]+ 381.18229 185.6
[M+HCOO]- 443.18323 195.2
[M+CH3COO]- 457.19888 199.7
[M+Na-2H]- 419.15970 191.2
[M]+ 398.18448 189.7
[M]- 398.18558 189.7
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.