CID 165639088

En300-33039515

Structural Information

Molecular Formula
C9H12O4
SMILES
COC(=O)[C@H]1[C@@H]2C[C@@H](CC2=O)CO1
InChI
InChI=1S/C9H12O4/c1-12-9(11)8-6-2-5(4-13-8)3-7(6)10/h5-6,8H,2-4H2,1H3/t5-,6+,8+/m0/s1
InChIKey
VWXNSLRZYAPTKQ-SHYZEUOFSA-N
Compound name
methyl (1S,2R,5S)-7-oxo-3-oxabicyclo[3.2.1]octane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

184.07356 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.080836 136.0
[M+Na]+ 207.062778 143.1
[M-H]- 183.066284 139.4
[M+NH4]+ 202.107383 158.0
[M+K]+ 223.036718 143.5
[M+H-H2O]+ 167.070820 131.9
[M+HCOO]- 229.071761 154.4
[M+CH3COO]- 243.087411 180.4
[M+Na-2H]- 205.048226 140.7
[M]+ 184.07301142 136.7
[M]- 184.07410858 136.7
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

No patent data available for this compound.