CID 3043699

7-(4-methylpiperazino)-7,8-dihydrobenzo(b)naphtho(2,1-f)thiepin maleate

Structural Information

Molecular Formula
C23H24N2S
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=CC5=CC=CC=C54
InChI
InChI=1S/C23H24N2S/c1-24-12-14-25(15-13-24)21-16-18-7-3-5-9-22(18)26-23-19-8-4-2-6-17(19)10-11-20(21)23/h2-11,21H,12-16H2,1H3
InChIKey
HOPWPSZVLQMMHI-UHFFFAOYSA-N
Compound name
1-(7,8-dihydronaphtho[1,2-b][1]benzothiepin-7-yl)-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

360.16602 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.17330 187.1
[M+Na]+ 383.15524 192.9
[M-H]- 359.15874 193.2
[M+NH4]+ 378.19984 199.6
[M+K]+ 399.12918 189.0
[M+H-H2O]+ 343.16328 178.5
[M+HCOO]- 405.16422 194.6
[M+CH3COO]- 419.17987 194.8
[M+Na-2H]- 381.14069 189.4
[M]+ 360.16547 181.6
[M]- 360.16657 181.6
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.