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

10
Patents

158.0579 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.06518 130.8
[M+Na]+ 181.04712 135.5
[M-H]- 157.05062 133.0
[M+NH4]+ 176.09172 149.0
[M+K]+ 197.02106 136.6
[M+H-H2O]+ 141.05516 125.5
[M+HCOO]- 203.05610 148.5
[M+CH3COO]- 217.07175 171.9
[M+Na-2H]- 179.03257 135.2
[M]+ 158.05735 127.5
[M]- 158.05845 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