CID 57452017

Methyl 5-hydroxyoxane-3-carboxylate

Structural Information

Molecular Formula
C7H12O4
SMILES
COC(=O)C1CC(COC1)O
InChI
InChI=1S/C7H12O4/c1-10-7(9)5-2-6(8)4-11-3-5/h5-6,8H,2-4H2,1H3
InChIKey
TVDGYINOOUKBLT-UHFFFAOYSA-N
Compound name
methyl 5-hydroxyoxane-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

160.07356 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.08084 131.6
[M+Na]+ 183.06278 137.3
[M-H]- 159.06628 134.2
[M+NH4]+ 178.10738 150.4
[M+K]+ 199.03672 138.6
[M+H-H2O]+ 143.07082 126.5
[M+HCOO]- 205.07176 150.2
[M+CH3COO]- 219.08741 172.4
[M+Na-2H]- 181.04823 136.7
[M]+ 160.07301 130.1
[M]- 160.07411 130.1
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