CID 44123421

2-chloro-3-methyl-dienelactone

Structural Information

Molecular Formula
C7H5ClO4
SMILES
CC\1=C(C(=O)O/C1=C/C(=O)O)Cl
InChI
InChI=1S/C7H5ClO4/c1-3-4(2-5(9)10)12-7(11)6(3)8/h2H,1H3,(H,9,10)/b4-2+
InChIKey
QSJKYXQBAJXGNN-DUXPYHPUSA-N
Compound name
(2E)-2-(4-chloro-3-methyl-5-oxofuran-2-ylidene)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

187.98764 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.99492 132.8
[M+Na]+ 210.97686 143.6
[M-H]- 186.98036 136.6
[M+NH4]+ 206.02146 153.6
[M+K]+ 226.95080 141.1
[M+H-H2O]+ 170.98490 129.8
[M+HCOO]- 232.98584 150.7
[M+CH3COO]- 247.00149 176.3
[M+Na-2H]- 208.96231 135.9
[M]+ 187.98709 135.9
[M]- 187.98819 135.9
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.