CID 41394

8-formyl-10-(4-methylpiperazino)-10,11-dihydrodibenzo(b,f)thiepin maleate

Structural Information

Molecular Formula
C20H22N2OS
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)C=O
InChI
InChI=1S/C20H22N2OS/c1-21-8-10-22(11-9-21)18-13-16-4-2-3-5-19(16)24-20-7-6-15(14-23)12-17(18)20/h2-7,12,14,18H,8-11,13H2,1H3
InChIKey
XOFDCQXWKCLZHT-UHFFFAOYSA-N
Compound name
5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

338.1453 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.15258 180.9
[M+Na]+ 361.13452 186.4
[M-H]- 337.13802 186.5
[M+NH4]+ 356.17912 193.4
[M+K]+ 377.10846 184.1
[M+H-H2O]+ 321.14256 172.5
[M+HCOO]- 383.14350 189.8
[M+CH3COO]- 397.15915 189.2
[M+Na-2H]- 359.11997 181.9
[M]+ 338.14475 176.3
[M]- 338.14585 176.3
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