CID 3078622

121943-13-3

Structural Information

Molecular Formula
C32H32N2S2
SMILES
CSC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)C(C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C32H32N2S2/c1-35-27-16-17-31-28(23-27)29(22-26-14-8-9-15-30(26)36-31)33-18-20-34(21-19-33)32(24-10-4-2-5-11-24)25-12-6-3-7-13-25/h2-17,23,29,32H,18-22H2,1H3
InChIKey
CJJODPBCSUJPDK-UHFFFAOYSA-N
Compound name
1-benzhydryl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

508.20068 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.20796 220.0
[M+Na]+ 531.18990 234.9
[M+NH4]+ 526.23450 229.4
[M+K]+ 547.16384 220.9
[M-H]- 507.19340 229.5
[M+Na-2H]- 529.17535 229.8
[M]+ 508.20013 226.2
[M]- 508.20123 226.2
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.