CID 24212871

853333-74-1

Structural Information

Molecular Formula
C20H23BrN2O3
SMILES
CCOC(=O)C1=C(NC2=C(C1C3=C(C=NC=C3)Br)C(=O)CC(C2)(C)C)C
InChI
InChI=1S/C20H23BrN2O3/c1-5-26-19(25)16-11(2)23-14-8-20(3,4)9-15(24)18(14)17(16)12-6-7-22-10-13(12)21/h6-7,10,17,23H,5,8-9H2,1-4H3
InChIKey
FKHZPEZWYAHEQO-UHFFFAOYSA-N
Compound name
ethyl 4-(3-bromopyridin-4-yl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.0892 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.09648 189.8
[M+Na]+ 441.07842 200.3
[M-H]- 417.08192 195.7
[M+NH4]+ 436.12302 204.1
[M+K]+ 457.05236 187.8
[M+H-H2O]+ 401.08646 187.8
[M+HCOO]- 463.08740 201.2
[M+CH3COO]- 477.10305 220.9
[M+Na-2H]- 439.06387 191.4
[M]+ 418.08865 208.2
[M]- 418.08975 208.2
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.