CID 5275528

Chembl150488

Structural Information

Molecular Formula
C17H11BrClNO2
SMILES
CC1=CC2=C(C(=C1)Cl)N=C(C=C2C(=O)O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C17H11BrClNO2/c1-9-6-12-13(17(21)22)8-15(20-16(12)14(19)7-9)10-2-4-11(18)5-3-10/h2-8H,1H3,(H,21,22)
InChIKey
DGNPBMMKWKJHTC-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-8-chloro-6-methylquinoline-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

374.96616 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.97344 174.2
[M+Na]+ 397.95538 187.9
[M-H]- 373.95888 182.3
[M+NH4]+ 392.99998 190.5
[M+K]+ 413.92932 173.8
[M+H-H2O]+ 357.96342 173.4
[M+HCOO]- 419.96436 187.2
[M+CH3COO]- 433.98001 187.4
[M+Na-2H]- 395.94083 179.1
[M]+ 374.96561 195.8
[M]- 374.96671 195.8
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.