CID 217893

39841-88-8

Structural Information

Molecular Formula
C23H30N2OS
SMILES
CCCCOC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C
InChI
InChI=1S/C23H30N2OS/c1-3-4-15-26-19-9-10-23-20(17-19)21(25-13-11-24(2)12-14-25)16-18-7-5-6-8-22(18)27-23/h5-10,17,21H,3-4,11-16H2,1-2H3
InChIKey
GAONNJTYBXJUSC-UHFFFAOYSA-N
Compound name
1-(3-butoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

382.2079 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.21518 193.6
[M+Na]+ 405.19712 197.5
[M-H]- 381.20062 198.5
[M+NH4]+ 400.24172 204.4
[M+K]+ 421.17106 195.2
[M+H-H2O]+ 365.20516 184.5
[M+HCOO]- 427.20610 201.3
[M+CH3COO]- 441.22175 200.6
[M+Na-2H]- 403.18257 193.2
[M]+ 382.20735 190.5
[M]- 382.20845 190.5
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.