CID 3041857

6-methoxy-10-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin 5-oxide methanesulfonate

Structural Information

Molecular Formula
C20H24N2O2S
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3S(=O)C4=C2C=CC=C4OC
InChI
InChI=1S/C20H24N2O2S/c1-21-10-12-22(13-11-21)17-14-15-6-3-4-9-19(15)25(23)20-16(17)7-5-8-18(20)24-2/h3-9,17H,10-14H2,1-2H3
InChIKey
WICVSVXLNUNOAN-UHFFFAOYSA-N
Compound name
1-methoxy-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.15585 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.16313 184.8
[M+Na]+ 379.14507 190.8
[M-H]- 355.14857 190.7
[M+NH4]+ 374.18967 196.8
[M+K]+ 395.11901 189.4
[M+H-H2O]+ 339.15311 176.3
[M+HCOO]- 401.15405 193.7
[M+CH3COO]- 415.16970 193.2
[M+Na-2H]- 377.13052 185.3
[M]+ 356.15530 181.9
[M]- 356.15640 181.9
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.