CID 3041992

Vufb10,573

Structural Information

Molecular Formula
C19H20Cl2N2S
SMILES
CN1CCN(CC1)C2CC3=C(C=C(C=C3)Cl)SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C19H20Cl2N2S/c1-22-6-8-23(9-7-22)17-10-13-2-3-15(21)12-19(13)24-18-5-4-14(20)11-16(17)18/h2-5,11-12,17H,6-10H2,1H3
InChIKey
OKSPIFVLUIKVGJ-UHFFFAOYSA-N
Compound name
1-(3,9-dichloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

378.07242 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.07970 183.9
[M+Na]+ 401.06164 198.6
[M+NH4]+ 396.10624 193.7
[M+K]+ 417.03558 187.6
[M-H]- 377.06514 189.1
[M+Na-2H]- 399.04709 190.2
[M]+ 378.07187 188.8
[M]- 378.07297 188.8
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