CID 3078838

4-(1-methyl-4-piperidyl)-4,9-dihydrothieno(2,3-c)benzothiepin maleate

Structural Information

Molecular Formula
C18H21NS2
SMILES
CN1CCC(CC1)C2C3=C(SCC4=CC=CC=C24)SC=C3
InChI
InChI=1S/C18H21NS2/c1-19-9-6-13(7-10-19)17-15-5-3-2-4-14(15)12-21-18-16(17)8-11-20-18/h2-5,8,11,13,17H,6-7,9-10,12H2,1H3
InChIKey
HQALMCVNRYSGKI-UHFFFAOYSA-N
Compound name
4-(5,10-dihydrothieno[2,3-c][2]benzothiepin-10-yl)-1-methylpiperidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.11154 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.11882 175.0
[M+Na]+ 338.10076 180.4
[M-H]- 314.10426 181.7
[M+NH4]+ 333.14536 191.7
[M+K]+ 354.07470 177.9
[M+H-H2O]+ 298.10880 169.7
[M+HCOO]- 360.10974 181.4
[M+CH3COO]- 374.12539 184.0
[M+Na-2H]- 336.08621 173.0
[M]+ 315.11099 170.6
[M]- 315.11209 170.6
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