CID 198056

Substance 86

Structural Information

Molecular Formula

C₁₀H₁₃BrO₄

SMILES

CC1(C(=O)C(=C(C(=O)O1)O)Br)C(C)(C)C

InChI

InChI=1S/C10H13BrO4/c1-9(2,3)10(4)7(13)5(11)6(12)8(14)15-10/h12H,1-4H3

InChIKey

GVVXWEKLOLROBR-UHFFFAOYSA-N

Compound name

4-bromo-6-tert-butyl-3-hydroxy-6-methylpyran-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 202
Patents: 275.99973 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]+	277.00701	147.0
[M+Na]+	298.98895	159.7
[M-H]-	274.99245	153.4
[M+NH4]+	294.03355	167.7
[M+K]+	314.96289	150.6
[M+H-H2O]+	258.99699	149.1
[M+HCOO]-	320.99793	163.3
[M+CH3COO]-	335.01358	192.9
[M+Na-2H]-	296.97440	154.2
[M]+	275.99918	167.5
[M]-	276.00028	167.5

Literature stripe

literature stripe

Patent stripe

patents stripe