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 187.8
[M+Na]+ 390.16106 191.8
[M-H]- 366.16456 193.2
[M+NH4]+ 385.20566 198.9
[M+K]+ 406.13500 190.3
[M+H-H2O]+ 350.16910 179.0
[M+HCOO]- 412.17004 196.3
[M+CH3COO]- 426.18569 195.2
[M+Na-2H]- 388.14651 188.5
[M]+ 367.17129 182.5
[M]- 367.17239 182.5
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.