CID 3055870

Brn 0847660

Structural Information

Molecular Formula
C19H22N2O2S
SMILES
CN1CCN(CC1)C2CC3=C(C=CC(=C3)O)SC4=C2C=C(C=C4)O
InChI
InChI=1S/C19H22N2O2S/c1-20-6-8-21(9-7-20)17-11-13-10-14(22)2-4-18(13)24-19-5-3-15(23)12-16(17)19/h2-5,10,12,17,22-23H,6-9,11H2,1H3
InChIKey
IMPCJTLKNHGRPO-UHFFFAOYSA-N
Compound name
5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3,8-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 180.6
[M+Na]+ 365.12942 186.0
[M-H]- 341.13292 184.2
[M+NH4]+ 360.17402 191.9
[M+K]+ 381.10336 184.1
[M+H-H2O]+ 325.13746 173.1
[M+HCOO]- 387.13840 187.0
[M+CH3COO]- 401.15405 188.3
[M+Na-2H]- 363.11487 181.2
[M]+ 342.13965 175.0
[M]- 342.14075 175.0
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.