CID 4456864

476483-17-7

Structural Information

Molecular Formula
C26H24BrN3O2S
SMILES
CC1=C(C(C2=C(N1)CC(CC2=O)(C)C)C3=CC=CC=C3)C(=O)NC4=NC5=C(S4)C=CC(=C5)Br
InChI
InChI=1S/C26H24BrN3O2S/c1-14-21(24(32)30-25-29-17-11-16(27)9-10-20(17)33-25)22(15-7-5-4-6-8-15)23-18(28-14)12-26(2,3)13-19(23)31/h4-11,22,28H,12-13H2,1-3H3,(H,29,30,32)
InChIKey
KOAXNROWLIWZOI-UHFFFAOYSA-N
Compound name
N-(5-bromo-1,3-benzothiazol-2-yl)-2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.0773 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.08458 208.9
[M+Na]+ 544.06652 220.2
[M-H]- 520.07002 218.9
[M+NH4]+ 539.11112 221.9
[M+K]+ 560.04046 206.0
[M+H-H2O]+ 504.07456 207.1
[M+HCOO]- 566.07550 217.9
[M+CH3COO]- 580.09115 218.7
[M+Na-2H]- 542.05197 209.9
[M]+ 521.07675 228.6
[M]- 521.07785 228.6
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.