CID 24212592

853313-84-5

Structural Information

Molecular Formula
C25H26BrNO4
SMILES
CCOC(=O)C1=C(NC2=C(C1C3=CC=C(O3)C4=CC=CC=C4Br)C(=O)CC(C2)(C)C)C
InChI
InChI=1S/C25H26BrNO4/c1-5-30-24(29)21-14(2)27-17-12-25(3,4)13-18(28)22(17)23(21)20-11-10-19(31-20)15-8-6-7-9-16(15)26/h6-11,23,27H,5,12-13H2,1-4H3
InChIKey
KETPVHSKOQBTHJ-UHFFFAOYSA-N
Compound name
ethyl 4-[5-(2-bromophenyl)furan-2-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

483.10452 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.11180 211.5
[M+Na]+ 506.09374 221.5
[M-H]- 482.09724 222.4
[M+NH4]+ 501.13834 224.6
[M+K]+ 522.06768 210.3
[M+H-H2O]+ 466.10178 209.6
[M+HCOO]- 528.10272 223.6
[M+CH3COO]- 542.11837 231.7
[M+Na-2H]- 504.07919 209.5
[M]+ 483.10397 231.4
[M]- 483.10507 231.4
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.