CID 43119010

1037130-77-0

Structural Information

Molecular Formula

C₁₂H₁₂O₄

SMILES

CC1=CC=CC=C1C(=O)CC(=O)C(=O)OC

InChI

InChI=1S/C12H12O4/c1-8-5-3-4-6-9(8)10(13)7-11(14)12(15)16-2/h3-6H,7H2,1-2H3

InChIKey

FLJGCEWUYSDKHA-UHFFFAOYSA-N

Compound name

methyl 4-(2-methylphenyl)-2,4-dioxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 220.07356 Da
Monoisotopic Mass: 1.9
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]+	221.08084	145.5
[M+Na]+	243.06278	152.7
[M-H]-	219.06628	149.3
[M+NH4]+	238.10738	163.8
[M+K]+	259.03672	151.9
[M+H-H2O]+	203.07082	139.5
[M+HCOO]-	265.07176	167.7
[M+CH3COO]-	279.08741	189.0
[M+Na-2H]-	241.04823	148.0
[M]+	220.07301	148.7
[M]-	220.07411	148.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe