CID 68530047

3-bromoquinolin-6-yl acetate

Structural Information

Molecular Formula

C₁₁H₈BrNO₂

SMILES

CC(=O)OC1=CC2=CC(=CN=C2C=C1)Br

InChI

InChI=1S/C11H8BrNO2/c1-7(14)15-10-2-3-11-8(5-10)4-9(12)6-13-11/h2-6H,1H3

InChIKey

ZXPMRDCMTBPCLA-UHFFFAOYSA-N

Compound name

(3-bromoquinolin-6-yl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 67
Patents: 264.97385 Da
Monoisotopic Mass: 2.6
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]+	265.98113	147.1
[M+Na]+	287.96307	159.6
[M-H]-	263.96657	153.4
[M+NH4]+	283.00767	167.4
[M+K]+	303.93701	149.0
[M+H-H2O]+	247.97111	146.7
[M+HCOO]-	309.97205	166.8
[M+CH3COO]-	323.98770	192.9
[M+Na-2H]-	285.94852	155.8
[M]+	264.97330	167.8
[M]-	264.97440	167.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe