CID 218224

40400-08-6

Structural Information

Molecular Formula
C21H25N3OS
SMILES
CC(=O)NC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C
InChI
InChI=1S/C21H25N3OS/c1-15(25)22-17-7-8-21-18(14-17)19(24-11-9-23(2)10-12-24)13-16-5-3-4-6-20(16)26-21/h3-8,14,19H,9-13H2,1-2H3,(H,22,25)
InChIKey
SQWAYBHFUOQSSP-UHFFFAOYSA-N
Compound name
N-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.17184 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.17912 187.6
[M+Na]+ 390.16106 198.5
[M+NH4]+ 385.20566 195.5
[M+K]+ 406.13500 189.9
[M-H]- 366.16456 192.2
[M+Na-2H]- 388.14651 192.8
[M]+ 367.17129 191.0
[M]- 367.17239 191.0
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.