CID 11679856

2-(oxan-4-yl)-2-oxoacetic acid

Structural Information

Molecular Formula
C7H10O4
SMILES
C1COCCC1C(=O)C(=O)O
InChI
InChI=1S/C7H10O4/c8-6(7(9)10)5-1-3-11-4-2-5/h5H,1-4H2,(H,9,10)
InChIKey
JCHGXZYMFMXIQH-UHFFFAOYSA-N
Compound name
2-(oxan-4-yl)-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

158.0579 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.065176 130.8
[M+Na]+ 181.047118 135.5
[M-H]- 157.050624 133.0
[M+NH4]+ 176.091723 149.0
[M+K]+ 197.021058 136.6
[M+H-H2O]+ 141.055160 125.5
[M+HCOO]- 203.056101 148.5
[M+CH3COO]- 217.071751 171.9
[M+Na-2H]- 179.032566 135.2
[M]+ 158.05735142 127.5
[M]- 158.05844858 127.5
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

patents stripe