CID 69124467

1048962-91-9

Structural Information

Molecular Formula
C7H12O4
SMILES
COC(=O)[C@H]1C[C@H](COC1)O
InChI
InChI=1S/C7H12O4/c1-10-7(9)5-2-6(8)4-11-3-5/h5-6,8H,2-4H2,1H3/t5-,6+/m0/s1
InChIKey
TVDGYINOOUKBLT-NTSWFWBYSA-N
Compound name
methyl (3S,5R)-5-hydroxyoxane-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

160.07356 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.080836 131.6
[M+Na]+ 183.062778 137.3
[M-H]- 159.066284 134.2
[M+NH4]+ 178.107383 150.4
[M+K]+ 199.036718 138.6
[M+H-H2O]+ 143.070820 126.5
[M+HCOO]- 205.071761 150.2
[M+CH3COO]- 219.087411 172.4
[M+Na-2H]- 181.048226 136.7
[M]+ 160.07301142 130.1
[M]- 160.07410858 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