CID 1379079

351327-52-1

Structural Information

Molecular Formula
C20H18BrNO3
SMILES
CC(C)OC(=O)C1=CC(=NC2=C1C=C(C=C2)Br)C3=CC=C(C=C3)OC
InChI
InChI=1S/C20H18BrNO3/c1-12(2)25-20(23)17-11-19(13-4-7-15(24-3)8-5-13)22-18-9-6-14(21)10-16(17)18/h4-12H,1-3H3
InChIKey
WHLSHGWASYVYTI-UHFFFAOYSA-N
Compound name
propan-2-yl 6-bromo-2-(4-methoxyphenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.047 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.05428 186.3
[M+Na]+ 422.03622 196.7
[M-H]- 398.03972 194.9
[M+NH4]+ 417.08082 200.8
[M+K]+ 438.01016 185.5
[M+H-H2O]+ 382.04426 183.7
[M+HCOO]- 444.04520 203.2
[M+CH3COO]- 458.06085 219.1
[M+Na-2H]- 420.02167 189.8
[M]+ 399.04645 208.5
[M]- 399.04755 208.5
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.