CID 41396

55301-84-3

Structural Information

Molecular Formula
C20H23N3OS
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)C(=O)N
InChI
InChI=1S/C20H23N3OS/c1-22-8-10-23(11-9-22)17-13-14-4-2-3-5-18(14)25-19-7-6-15(20(21)24)12-16(17)19/h2-7,12,17H,8-11,13H2,1H3,(H2,21,24)
InChIKey
CFDXGAFPDIXJEF-UHFFFAOYSA-N
Compound name
5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.1562 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.16348 183.7
[M+Na]+ 376.14542 188.1
[M-H]- 352.14892 188.8
[M+NH4]+ 371.19002 195.0
[M+K]+ 392.11936 186.5
[M+H-H2O]+ 336.15346 175.2
[M+HCOO]- 398.15440 192.0
[M+CH3COO]- 412.17005 191.3
[M+Na-2H]- 374.13087 184.0
[M]+ 353.15565 177.3
[M]- 353.15675 177.3
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.