CID 308119

39757-29-4

Structural Information

Molecular Formula
C12H12O4
SMILES
CC1=CC=C(C=C1)C(=O)CC(=O)C(=O)OC
InChI
InChI=1S/C12H12O4/c1-8-3-5-9(6-4-8)10(13)7-11(14)12(15)16-2/h3-6H,7H2,1-2H3
InChIKey
AINBBVVRYVUFOK-UHFFFAOYSA-N
Compound name
methyl 4-(4-methylphenyl)-2,4-dioxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

71
Patents

220.07356 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.080836 145.5
[M+Na]+ 243.062778 152.7
[M-H]- 219.066284 149.3
[M+NH4]+ 238.107383 163.8
[M+K]+ 259.036718 151.9
[M+H-H2O]+ 203.070820 139.5
[M+HCOO]- 265.071761 167.7
[M+CH3COO]- 279.087411 189.0
[M+Na-2H]- 241.048226 148.0
[M]+ 220.07301142 148.7
[M]- 220.07410858 148.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe