CID 82665410

1782214-72-5

Structural Information

Molecular Formula

C₉H₈BrNO₃

SMILES

C1CC1N2C=C(C=C(C2=O)C(=O)O)Br

InChI

InChI=1S/C9H8BrNO3/c10-5-3-7(9(13)14)8(12)11(4-5)6-1-2-6/h3-4,6H,1-2H2,(H,13,14)

InChIKey

QQKLGBQPJMUBSI-UHFFFAOYSA-N

Compound name

5-bromo-1-cyclopropyl-2-oxopyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 256.96875 Da
Monoisotopic Mass: 1.6
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]+	257.976026	145.9
[M+Na]+	279.957968	160.3
[M-H]-	255.961474	154.0
[M+NH4]+	275.002573	160.4
[M+K]+	295.931908	148.0
[M+H-H2O]+	239.966010	145.1
[M+HCOO]-	301.966951	165.7
[M+CH3COO]-	315.982601	191.8
[M+Na-2H]-	277.943416	151.6
[M]+	256.96820142	166.6
[M]-	256.96929858	166.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe