CID 107593

Perathiepin

Structural Information

Molecular Formula
C19H22N2S
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=CC=CC=C24
InChI
InChI=1S/C19H22N2S/c1-20-10-12-21(13-11-20)17-14-15-6-2-4-8-18(15)22-19-9-5-3-7-16(17)19/h2-9,17H,10-14H2,1H3
InChIKey
MYFNXITXHNLSJY-UHFFFAOYSA-N
Compound name
1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

109
Patents

310.15036 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.157636 173.3
[M+Na]+ 333.139578 178.5
[M-H]- 309.143084 178.8
[M+NH4]+ 328.184183 186.8
[M+K]+ 349.113518 176.1
[M+H-H2O]+ 293.147620 165.1
[M+HCOO]- 355.148561 182.3
[M+CH3COO]- 369.164211 182.0
[M+Na-2H]- 331.125026 175.4
[M]+ 310.14981142 167.4
[M]- 310.15090858 167.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe