CID 41392

Vufb-10114

Structural Information

Molecular Formula
C21H24N2OS
SMILES
CC(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C
InChI
InChI=1S/C21H24N2OS/c1-15(24)16-7-8-21-18(13-16)19(23-11-9-22(2)10-12-23)14-17-5-3-4-6-20(17)25-21/h3-8,13,19H,9-12,14H2,1-2H3
InChIKey
NNHFUCXBPYUDAN-UHFFFAOYSA-N
Compound name
1-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.16095 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.16823 183.9
[M+Na]+ 375.15017 196.0
[M+NH4]+ 370.19477 192.4
[M+K]+ 391.12411 187.0
[M-H]- 351.15367 188.4
[M+Na-2H]- 373.13562 189.4
[M]+ 352.16040 187.6
[M]- 352.16150 187.6
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

No patent data available for this compound.