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]+ 405.122056 191.4
[M+Na]+ 427.103998 197.1
[M-H]- 403.107504 195.7
[M+NH4]+ 422.148603 202.6
[M+K]+ 443.077938 193.3
[M+H-H2O]+ 387.112040 183.6
[M+HCOO]- 449.112981 190.6
[M+CH3COO]- 463.128631 198.2
[M+Na-2H]- 425.089446 190.3
[M]+ 404.11423142 189.2
[M]- 404.11532858 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.