CID 102515285

Chebi:231611

Structural Information

Molecular Formula
C7H7ClO4
SMILES
CC1=CC(OC1=O)(CC(=O)O)Cl
InChI
InChI=1S/C7H7ClO4/c1-4-2-7(8,3-5(9)10)12-6(4)11/h2H,3H2,1H3,(H,9,10)
InChIKey
WCAGDVBWQCDCAR-UHFFFAOYSA-N
Compound name
2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

190.00328 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.01056 132.1
[M+Na]+ 212.99250 142.5
[M-H]- 188.99600 135.9
[M+NH4]+ 208.03710 154.6
[M+K]+ 228.96644 140.8
[M+H-H2O]+ 173.00054 129.8
[M+HCOO]- 235.00148 149.9
[M+CH3COO]- 249.01713 176.1
[M+Na-2H]- 210.97795 137.3
[M]+ 190.00273 136.0
[M]- 190.00383 136.0
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.