CID 24212870

853333-73-0

Structural Information

Molecular Formula
C22H25BrN2O2
SMILES
CC1(CC2=C(C(C3=C(N2)CC(CC3=O)(C)C)C4=C(C=NC=C4)Br)C(=O)C1)C
InChI
InChI=1S/C22H25BrN2O2/c1-21(2)7-14-19(16(26)9-21)18(12-5-6-24-11-13(12)23)20-15(25-14)8-22(3,4)10-17(20)27/h5-6,11,18,25H,7-10H2,1-4H3
InChIKey
JRTIXCSWNXFRJE-UHFFFAOYSA-N
Compound name
9-(3-bromopyridin-4-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

428.10995 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.11723 195.1
[M+Na]+ 451.09917 206.1
[M-H]- 427.10267 201.5
[M+NH4]+ 446.14377 211.7
[M+K]+ 467.07311 192.8
[M+H-H2O]+ 411.10721 192.6
[M+HCOO]- 473.10815 203.4
[M+CH3COO]- 487.12380 205.2
[M+Na-2H]- 449.08462 197.6
[M]+ 428.10940 210.2
[M]- 428.11050 210.2
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.