CID 44123583

4-methyl-3-oxoadipate-enol-lactone

Structural Information

Molecular Formula
C7H8O4
SMILES
CC1=C(OC(=O)C1)CC(=O)O
InChI
InChI=1S/C7H8O4/c1-4-2-7(10)11-5(4)3-6(8)9/h2-3H2,1H3,(H,8,9)
InChIKey
DAJDHKXIQYXYPH-UHFFFAOYSA-N
Compound name
2-(4-methyl-2-oxo-3H-furan-5-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

156.04225 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.049526 127.9
[M+Na]+ 179.031468 136.7
[M-H]- 155.034974 131.4
[M+NH4]+ 174.076073 148.9
[M+K]+ 195.005408 136.9
[M+H-H2O]+ 139.039510 123.7
[M+HCOO]- 201.040451 150.2
[M+CH3COO]- 215.056101 172.6
[M+Na-2H]- 177.016916 132.1
[M]+ 156.04170142 129.6
[M]- 156.04279858 129.6
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.