CID 3052739

69231-67-0

Structural Information

Molecular Formula
C19H21ClN2OS
SMILES
COC1=CC2=C(CC(C3=C(S2)C=CC(=C3)Cl)N4CCNCC4)C=C1
InChI
InChI=1S/C19H21ClN2OS/c1-23-15-4-2-13-10-17(22-8-6-21-7-9-22)16-11-14(20)3-5-18(16)24-19(13)12-15/h2-5,11-12,17,21H,6-10H2,1H3
InChIKey
XZXWKYLSUJLBNZ-UHFFFAOYSA-N
Compound name
1-(3-chloro-9-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

360.10632 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.11360 181.5
[M+Na]+ 383.09554 194.5
[M+NH4]+ 378.14014 190.5
[M+K]+ 399.06948 184.8
[M-H]- 359.09904 186.0
[M+Na-2H]- 381.08099 187.3
[M]+ 360.10577 185.5
[M]- 360.10687 185.5
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

patents stripe