CID 3043749

11-(4-methylpiperazino)-8,9,11,12-tetrahydro-7h-benz(b)indeno(5,6-f)thiepin maleate

Structural Information

Molecular Formula
C22H26N2S
SMILES
CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C5CCCC5=C4
InChI
InChI=1S/C22H26N2S/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/h2-3,5,8,13,15,20H,4,6-7,9-12,14H2,1H3
InChIKey
FKNPLXKTTLBSHE-UHFFFAOYSA-N
Compound name
1-methyl-4-(2-thiatetracyclo[9.7.0.03,8.013,17]octadeca-1(11),3,5,7,12,17-hexaen-10-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

350.18167 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.18895 185.2
[M+Na]+ 373.17089 197.0
[M+NH4]+ 368.21549 195.2
[M+K]+ 389.14483 188.5
[M-H]- 349.17439 190.5
[M+Na-2H]- 371.15634 189.7
[M]+ 350.18112 189.1
[M]- 350.18222 189.1
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.