CID 5280677

Trans-4-carboxymethylenebut-2-en-4-olide

Structural Information

Molecular Formula
C6H4O4
SMILES
C\1=CC(=O)O/C1=C\C(=O)O
InChI
InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/b4-3-
InChIKey
AYFXPGXAZMFWNH-ARJAWSKDSA-N
Compound name
(2Z)-2-(5-oxofuran-2-ylidene)acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

30
Patents

140.01096 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.01824 123.0
[M+Na]+ 163.00018 131.6
[M-H]- 139.00368 126.3
[M+NH4]+ 158.04478 144.3
[M+K]+ 178.97412 131.5
[M+H-H2O]+ 123.00822 118.7
[M+HCOO]- 185.00916 145.8
[M+CH3COO]- 199.02481 166.9
[M+Na-2H]- 160.98563 128.3
[M]+ 140.01041 123.1
[M]- 140.01151 123.1
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.