CID 102514946

2-chloro-2-(2-chloro-4-methyl-5-oxofuran-2-yl)acetate

Structural Information

Molecular Formula
C7H6Cl2O4
SMILES
CC1=CC(OC1=O)(C(C(=O)O)Cl)Cl
InChI
InChI=1S/C7H6Cl2O4/c1-3-2-7(9,13-6(3)12)4(8)5(10)11/h2,4H,1H3,(H,10,11)
InChIKey
FWNSMLHCALJOPS-UHFFFAOYSA-N
Compound name
2-chloro-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

223.96431 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.97159 137.5
[M+Na]+ 246.95353 147.9
[M-H]- 222.95703 140.8
[M+NH4]+ 241.99813 158.9
[M+K]+ 262.92747 145.1
[M+H-H2O]+ 206.96157 136.2
[M+HCOO]- 268.96251 149.3
[M+CH3COO]- 282.97816 181.8
[M+Na-2H]- 244.93898 140.9
[M]+ 223.96376 141.7
[M]- 223.96486 141.7
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.