CID 71769720

(s)-5-carboxymethyl-tetronate

Structural Information

Molecular Formula
C6H6O5
SMILES
C1=C([C@@H](OC1=O)CC(=O)O)O
InChI
InChI=1S/C6H6O5/c7-3-1-6(10)11-4(3)2-5(8)9/h1,4,7H,2H2,(H,8,9)/t4-/m0/s1
InChIKey
VDVHBZFWTAJSMR-BYPYZUCNSA-N
Compound name
2-[(2S)-3-hydroxy-5-oxo-2H-furan-2-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

158.02153 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.02881 126.7
[M+Na]+ 181.01075 135.3
[M-H]- 157.01425 128.9
[M+NH4]+ 176.05535 146.7
[M+K]+ 196.98469 135.4
[M+H-H2O]+ 141.01879 122.5
[M+HCOO]- 203.01973 148.0
[M+CH3COO]- 217.03538 169.3
[M+Na-2H]- 178.99620 131.0
[M]+ 158.02098 127.6
[M]- 158.02208 127.6
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

No patent data available for this compound.