CID 41392

55301-76-3

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]+ 353.168226 184.0
[M+Na]+ 375.150168 188.7
[M-H]- 351.153674 189.4
[M+NH4]+ 370.194773 195.8
[M+K]+ 391.124108 186.9
[M+H-H2O]+ 335.158210 175.6
[M+HCOO]- 397.159151 191.6
[M+CH3COO]- 411.174801 191.8
[M+Na-2H]- 373.135616 183.8
[M]+ 352.16040142 179.3
[M]- 352.16149858 179.3
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.