CID 114868

Halacrinate

Structural Information

Molecular Formula

C₁₂H₇BrClNO₂

SMILES

C=CC(=O)OC1=C(C=C(C2=C1N=CC=C2)Cl)Br

InChI

InChI=1S/C12H7BrClNO2/c1-2-10(16)17-12-8(13)6-9(14)7-4-3-5-15-11(7)12/h2-6H,1H2

InChIKey

YDNLKBDXQCHOTH-UHFFFAOYSA-N

Compound name

(7-bromo-5-chloroquinolin-8-yl) prop-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4151
Patents: 310.93488 Da
Monoisotopic Mass: 3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	311.94216	154.2
[M+Na]+	333.92410	168.5
[M-H]-	309.92760	160.5
[M+NH4]+	328.96870	173.8
[M+K]+	349.89804	155.2
[M+H-H2O]+	293.93214	154.6
[M+HCOO]-	355.93308	169.4
[M+CH3COO]-	369.94873	199.5
[M+Na-2H]-	331.90955	161.5
[M]+	310.93433	176.9
[M]-	310.93543	176.9

Literature stripe

literature stripe

Patent stripe

patents stripe