CID 217887

39841-85-5

Structural Information

Molecular Formula
C21H26N2S
SMILES
CCC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C
InChI
InChI=1S/C21H26N2S/c1-3-16-8-9-21-18(14-16)19(23-12-10-22(2)11-13-23)15-17-6-4-5-7-20(17)24-21/h4-9,14,19H,3,10-13,15H2,1-2H3
InChIKey
APMQSMFMKIWWJY-UHFFFAOYSA-N
Compound name
1-(3-ethyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.18167 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.18895 182.2
[M+Na]+ 361.17089 195.1
[M+NH4]+ 356.21549 191.6
[M+K]+ 377.14483 184.9
[M-H]- 337.17439 187.6
[M+Na-2H]- 359.15634 188.3
[M]+ 338.18112 186.3
[M]- 338.18222 186.3
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.