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

19
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 125.6
[M+Na]+ 163.00018 135.3
[M+NH4]+ 158.04478 132.2
[M+K]+ 178.97412 133.9
[M-H]- 139.00368 125.8
[M+Na-2H]- 160.98563 128.4
[M]+ 140.01041 126.6
[M]- 140.01151 126.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe