CID 9588683

86759-04-8

Structural Information

Molecular Formula
C29H34N4OS
SMILES
CN(C)CCOC1=CC=CC=C1/C=N/N2CCN(CC2)C3CC4=CC=CC=C4SC5=CC=CC=C35
InChI
InChI=1S/C29H34N4OS/c1-31(2)19-20-34-27-12-6-3-10-24(27)22-30-33-17-15-32(16-18-33)26-21-23-9-4-7-13-28(23)35-29-14-8-5-11-25(26)29/h3-14,22,26H,15-21H2,1-2H3/b30-22+
InChIKey
WUXWQAKCNAMJEZ-JBASAIQMSA-N
Compound name
2-[2-[(E)-[4-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]iminomethyl]phenoxy]-N,N-dimethylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.24533 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.25261 221.6
[M+Na]+ 509.23455 233.3
[M+NH4]+ 504.27915 229.3
[M+K]+ 525.20849 222.2
[M-H]- 485.23805 229.5
[M+Na-2H]- 507.22000 229.1
[M]+ 486.24478 226.1
[M]- 486.24588 226.1
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.