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]+ 157.04953 127.9
[M+Na]+ 179.03147 136.7
[M-H]- 155.03497 131.4
[M+NH4]+ 174.07607 148.9
[M+K]+ 195.00541 136.9
[M+H-H2O]+ 139.03951 123.7
[M+HCOO]- 201.04045 150.2
[M+CH3COO]- 215.05610 172.6
[M+Na-2H]- 177.01692 132.1
[M]+ 156.04170 129.6
[M]- 156.04280 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.