CID 1865513

355419-72-6

Structural Information

Molecular Formula
C22H21Br2NO2
SMILES
CCCCCCOC(=O)C1=CC(=NC2=C1C=C(C=C2)Br)C3=CC=C(C=C3)Br
InChI
InChI=1S/C22H21Br2NO2/c1-2-3-4-5-12-27-22(26)19-14-21(15-6-8-16(23)9-7-15)25-20-11-10-17(24)13-18(19)20/h6-11,13-14H,2-5,12H2,1H3
InChIKey
UKBQBWJUQHFABF-UHFFFAOYSA-N
Compound name
hexyl 6-bromo-2-(4-bromophenyl)quinoline-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.9939 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.00118 188.4
[M+Na]+ 511.98312 196.9
[M-H]- 487.98662 196.3
[M+NH4]+ 507.02772 201.0
[M+K]+ 527.95706 181.3
[M+H-H2O]+ 471.99116 194.5
[M+HCOO]- 533.99210 200.7
[M+CH3COO]- 548.00775 231.9
[M+Na-2H]- 509.96857 191.8
[M]+ 488.99335 225.1
[M]- 488.99445 225.1
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.