CID 3044584

Vufb-12285

Structural Information

Molecular Formula
C20H24N2OS
SMILES
CN1CCN(CC1)C2CC3=C(C=CC(=C3)OC)SC4=CC=CC=C24
InChI
InChI=1S/C20H24N2OS/c1-21-9-11-22(12-10-21)18-14-15-13-16(23-2)7-8-19(15)24-20-6-4-3-5-17(18)20/h3-8,13,18H,9-12,14H2,1-2H3
InChIKey
VLENFJMCEZFKMH-UHFFFAOYSA-N
Compound name
1-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.16095 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.16823 181.2
[M+Na]+ 363.15017 193.7
[M+NH4]+ 358.19477 190.1
[M+K]+ 379.12411 184.3
[M-H]- 339.15367 186.1
[M+Na-2H]- 361.13562 187.1
[M]+ 340.16040 185.0
[M]- 340.16150 185.0
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.