CID 3040124

Brn 0841197

Structural Information

Molecular Formula
C20H22N2OS
SMILES
CN1CCN(CC1)C2=CC3=CC=CC=C3SC4=C2C=CC(=C4)OC
InChI
InChI=1S/C20H22N2OS/c1-21-9-11-22(12-10-21)18-13-15-5-3-4-6-19(15)24-20-14-16(23-2)7-8-17(18)20/h3-8,13-14H,9-12H2,1-2H3
InChIKey
RZVCBBJCFSTGJH-UHFFFAOYSA-N
Compound name
1-(2-methoxybenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.1453 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.15258 180.7
[M+Na]+ 361.13452 187.0
[M-H]- 337.13802 186.7
[M+NH4]+ 356.17912 193.4
[M+K]+ 377.10846 185.2
[M+H-H2O]+ 321.14256 172.4
[M+HCOO]- 383.14350 190.8
[M+CH3COO]- 397.15915 189.6
[M+Na-2H]- 359.11997 182.7
[M]+ 338.14475 178.2
[M]- 338.14585 178.2
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.