CID 5275529

2-(4-bromophenyl)-8-(hydroxymethyl)-6-methyl-quinoline-4-carboxylic acid

Structural Information

Molecular Formula
C18H14BrNO3
SMILES
CC1=CC(=C2C(=C1)C(=CC(=N2)C3=CC=C(C=C3)Br)C(=O)O)CO
InChI
InChI=1S/C18H14BrNO3/c1-10-6-12(9-21)17-14(7-10)15(18(22)23)8-16(20-17)11-2-4-13(19)5-3-11/h2-8,21H,9H2,1H3,(H,22,23)
InChIKey
UEYQWDJIXCOYKV-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-8-(hydroxymethyl)-6-methylquinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

371.01572 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.02300 177.8
[M+Na]+ 394.00494 189.3
[M-H]- 370.00844 184.5
[M+NH4]+ 389.04954 192.4
[M+K]+ 409.97888 176.4
[M+H-H2O]+ 354.01298 176.1
[M+HCOO]- 416.01392 193.4
[M+CH3COO]- 430.02957 210.2
[M+Na-2H]- 391.99039 181.9
[M]+ 371.01517 197.1
[M]- 371.01627 197.1
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.