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]+ 159.028806 126.7
[M+Na]+ 181.010748 135.3
[M-H]- 157.014254 128.9
[M+NH4]+ 176.055353 146.7
[M+K]+ 196.984688 135.4
[M+H-H2O]+ 141.018790 122.5
[M+HCOO]- 203.019731 148.0
[M+CH3COO]- 217.035381 169.3
[M+Na-2H]- 178.996196 131.0
[M]+ 158.02098142 127.6
[M]- 158.02207858 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.