CID 44123592

2,5-dichloro-3-methyl-muconolactone

Structural Information

Molecular Formula
C7H6Cl2O4
SMILES
CC1=C(C(=O)OC1C(C(=O)O)Cl)Cl
InChI
InChI=1S/C7H6Cl2O4/c1-2-3(8)7(12)13-5(2)4(9)6(10)11/h4-5H,1H3,(H,10,11)
InChIKey
SZWLKMNDJDVAHQ-UHFFFAOYSA-N
Compound name
2-chloro-2-(4-chloro-3-methyl-5-oxo-2H-furan-2-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

223.96431 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.97159 139.8
[M+Na]+ 246.95353 150.2
[M-H]- 222.95703 143.1
[M+NH4]+ 241.99813 159.5
[M+K]+ 262.92747 147.3
[M+H-H2O]+ 206.96157 137.6
[M+HCOO]- 268.96251 151.5
[M+CH3COO]- 282.97816 183.5
[M+Na-2H]- 244.93898 141.0
[M]+ 223.96376 144.1
[M]- 223.96486 144.1
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.