CID 204399

Peradithiepin

Structural Information

Molecular Formula
C17H20N2S2
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=CS4
InChI
InChI=1S/C17H20N2S2/c1-18-7-9-19(10-8-18)15-12-13-4-2-3-5-16(13)21-17-14(15)6-11-20-17/h2-6,11,15H,7-10,12H2,1H3
InChIKey
SJYNYUWILWRTDJ-UHFFFAOYSA-N
Compound name
1-(4,5-dihydrothieno[2,3-b][1]benzothiepin-4-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

316.10678 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.11406 174.0
[M+Na]+ 339.09600 180.1
[M-H]- 315.09950 179.6
[M+NH4]+ 334.14060 189.5
[M+K]+ 355.06994 177.6
[M+H-H2O]+ 299.10404 167.6
[M+HCOO]- 361.10498 179.6
[M+CH3COO]- 375.12063 182.9
[M+Na-2H]- 337.08145 172.4
[M]+ 316.10623 169.8
[M]- 316.10733 169.8
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