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 181.7
[M+Na]+ 383.09554 188.4
[M-H]- 359.09904 185.9
[M+NH4]+ 378.14014 193.9
[M+K]+ 399.06948 185.2
[M+H-H2O]+ 343.10358 173.7
[M+HCOO]- 405.10452 185.3
[M+CH3COO]- 419.12017 189.7
[M+Na-2H]- 381.08099 182.9
[M]+ 360.10577 178.0
[M]- 360.10687 178.0
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