CID 43515

60969-84-8

Structural Information

Molecular Formula
C19H22N2O2S
SMILES
CN1CCN(CC1)C2CC3=CC(=C(C=C3SC4=CC=CC=C24)O)O
InChI
InChI=1S/C19H22N2O2S/c1-20-6-8-21(9-7-20)15-10-13-11-16(22)17(23)12-19(13)24-18-5-3-2-4-14(15)18/h2-5,11-12,15,22-23H,6-10H2,1H3
InChIKey
JKDONGCJDNZEAS-UHFFFAOYSA-N
Compound name
6-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

342.1402 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.14748 180.1
[M+Na]+ 365.12942 191.7
[M+NH4]+ 360.17402 188.0
[M+K]+ 381.10336 183.7
[M-H]- 341.13292 183.7
[M+Na-2H]- 363.11487 184.6
[M]+ 342.13965 183.3
[M]- 342.14075 183.3
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

patents stripe