CID 997453

2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylic acid

Structural Information

Molecular Formula
C18H14BrNO2
SMILES
CC1=CC(=C2C(=C1)C(=CC(=N2)C3=CC=C(C=C3)Br)C(=O)O)C
InChI
InChI=1S/C18H14BrNO2/c1-10-7-11(2)17-14(8-10)15(18(21)22)9-16(20-17)12-3-5-13(19)6-4-12/h3-9H,1-2H3,(H,21,22)
InChIKey
GBORHFHYPAQPQQ-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-6,8-dimethylquinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

355.02078 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.02806 174.5
[M+Na]+ 378.01000 186.8
[M-H]- 354.01350 182.6
[M+NH4]+ 373.05460 190.6
[M+K]+ 393.98394 174.0
[M+H-H2O]+ 338.01804 172.8
[M+HCOO]- 400.01898 191.5
[M+CH3COO]- 414.03463 187.5
[M+Na-2H]- 375.99545 179.0
[M]+ 355.02023 194.2
[M]- 355.02133 194.2
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

patents stripe