CID 107337

1-(3-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methylpiperazine maleate

Structural Information

Molecular Formula
C19H21ClN2S
SMILES
CN1CCN(CC1)C2CC3=C(C=C(C=C3)Cl)SC4=CC=CC=C24
InChI
InChI=1S/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-6-7-15(20)13-19(14)23-18-5-3-2-4-16(17)18/h2-7,13,17H,8-12H2,1H3
InChIKey
WUWQJTCTWGJDSK-UHFFFAOYSA-N
Compound name
1-(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

344.1114 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.11868 178.9
[M+Na]+ 367.10062 192.9
[M+NH4]+ 362.14522 188.8
[M+K]+ 383.07456 182.4
[M-H]- 343.10412 184.3
[M+Na-2H]- 365.08607 185.6
[M]+ 344.11085 183.5
[M]- 344.11195 183.5
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.