CID 2828582

292853-25-9

Structural Information

Molecular Formula
C21H24BrNO3
SMILES
CCOC(=O)C1=C(NC2=C(C1C3=CC=C(C=C3)Br)C(=O)CC(C2)(C)C)C
InChI
InChI=1S/C21H24BrNO3/c1-5-26-20(25)17-12(2)23-15-10-21(3,4)11-16(24)19(15)18(17)13-6-8-14(22)9-7-13/h6-9,18,23H,5,10-11H2,1-4H3
InChIKey
WOXHNBDGNUVWNG-UHFFFAOYSA-N
Compound name
ethyl 4-(4-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

417.09396 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.10124 191.0
[M+Na]+ 440.08318 201.0
[M-H]- 416.08668 198.0
[M+NH4]+ 435.12778 206.5
[M+K]+ 456.05712 188.6
[M+H-H2O]+ 400.09122 189.4
[M+HCOO]- 462.09216 203.2
[M+CH3COO]- 476.10781 221.2
[M+Na-2H]- 438.06863 191.9
[M]+ 417.09341 209.1
[M]- 417.09451 209.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.