CID 827254

11-(4-methylpiperazino)-8,9-dihydro-7h-benz(b)indeno(5,6-f)thiepin maleate

Structural Information

Molecular Formula
C22H24N2S
SMILES
CN1CCN(CC1)C2=CC3=CC=CC=C3SC4=C2C=C5CCCC5=C4
InChI
InChI=1S/C22H24N2S/c1-23-9-11-24(12-10-23)20-14-18-5-2-3-8-21(18)25-22-15-17-7-4-6-16(17)13-19(20)22/h2-3,5,8,13-15H,4,6-7,9-12H2,1H3
InChIKey
BCCQVEICOUTTAY-UHFFFAOYSA-N
Compound name
1-methyl-4-(2-thiatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,9,12,17-heptaen-10-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.16602 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.17330 184.3
[M+Na]+ 371.15524 196.9
[M+NH4]+ 366.19984 194.3
[M+K]+ 387.12918 188.2
[M-H]- 347.15874 189.8
[M+Na-2H]- 369.14069 189.6
[M]+ 348.16547 188.4
[M]- 348.16657 188.4
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.