CID 3063539

1-(8-chloro-10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-(2-(methylthio)ethyl)piperazine

Structural Information

Molecular Formula
C21H25ClN2S2
SMILES
CSCCN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl
InChI
InChI=1S/C21H25ClN2S2/c1-25-13-12-23-8-10-24(11-9-23)19-14-16-4-2-3-5-20(16)26-21-7-6-17(22)15-18(19)21/h2-7,15,19H,8-14H2,1H3
InChIKey
OQIBCVFIRXSUFA-UHFFFAOYSA-N
Compound name
1-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-(2-methylsulfanylethyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.11478 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.12206 191.4
[M+Na]+ 427.10400 197.1
[M-H]- 403.10750 195.7
[M+NH4]+ 422.14860 202.6
[M+K]+ 443.07794 193.3
[M+H-H2O]+ 387.11204 183.6
[M+HCOO]- 449.11298 190.6
[M+CH3COO]- 463.12863 198.2
[M+Na-2H]- 425.08945 190.3
[M]+ 404.11423 189.2
[M]- 404.11533 189.2
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.