CID 24212807

853331-48-3

Structural Information

Molecular Formula
C25H26BrNO2S
SMILES
CC1(CC2=C(C(C3=C(N2)CC(CC3=O)(C)C)C4=C(C5=CC=CC=C5S4)Br)C(=O)C1)C
InChI
InChI=1S/C25H26BrNO2S/c1-24(2)9-14-19(16(28)11-24)21(20-15(27-14)10-25(3,4)12-17(20)29)23-22(26)13-7-5-6-8-18(13)30-23/h5-8,21,27H,9-12H2,1-4H3
InChIKey
KIAKHNHHPNSSIB-UHFFFAOYSA-N
Compound name
9-(3-bromo-1-benzothiophen-2-yl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.08676 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.09404 198.8
[M+Na]+ 506.07598 203.2
[M+NH4]+ 501.12058 206.7
[M+K]+ 522.04992 197.5
[M-H]- 482.07948 201.7
[M+Na-2H]- 504.06143 201.8
[M]+ 483.08621 200.0
[M]- 483.08731 200.0
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.