CID 126824844

5-[(1e)-3-(tert-butoxy)-3-oxoprop-1-en-1-yl]furan-3-carboxylic acid

Structural Information

Molecular Formula
C12H14O5
SMILES
CC(C)(C)OC(=O)/C=C/C1=CC(=CO1)C(=O)O
InChI
InChI=1S/C12H14O5/c1-12(2,3)17-10(13)5-4-9-6-8(7-16-9)11(14)15/h4-7H,1-3H3,(H,14,15)/b5-4+
InChIKey
DJQMUCQKERPFRJ-SNAWJCMRSA-N
Compound name
5-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]furan-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.08412 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.09140 151.7
[M+Na]+ 261.07334 159.0
[M-H]- 237.07684 154.9
[M+NH4]+ 256.11794 169.3
[M+K]+ 277.04728 158.8
[M+H-H2O]+ 221.08138 147.1
[M+HCOO]- 283.08232 171.8
[M+CH3COO]- 297.09797 186.7
[M+Na-2H]- 259.05879 154.8
[M]+ 238.08357 155.7
[M]- 238.08467 155.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.