CID 217889

39841-86-6

Structural Information

Molecular Formula
C23H30N2S
SMILES
CCCCC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C
InChI
InChI=1S/C23H30N2S/c1-3-4-7-18-10-11-23-20(16-18)21(25-14-12-24(2)13-15-25)17-19-8-5-6-9-22(19)26-23/h5-6,8-11,16,21H,3-4,7,12-15,17H2,1-2H3
InChIKey
QSQAGQPDBWJWHE-UHFFFAOYSA-N
Compound name
1-(3-butyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.21298 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.22026 190.7
[M+Na]+ 389.20220 203.1
[M+NH4]+ 384.24680 199.7
[M+K]+ 405.17614 192.5
[M-H]- 365.20570 195.9
[M+Na-2H]- 387.18765 196.2
[M]+ 366.21243 194.6
[M]- 366.21353 194.6
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.