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]+ 239.091396 151.7
[M+Na]+ 261.073338 159.0
[M-H]- 237.076844 154.9
[M+NH4]+ 256.117943 169.3
[M+K]+ 277.047278 158.8
[M+H-H2O]+ 221.081380 147.1
[M+HCOO]- 283.082321 171.8
[M+CH3COO]- 297.097971 186.7
[M+Na-2H]- 259.058786 154.8
[M]+ 238.08357142 155.7
[M]- 238.08466858 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.