CID 139026615

2361634-99-1

Structural Information

Molecular Formula
C8H12O4
SMILES
COC(=O)C1(CC=CCO1)CO
InChI
InChI=1S/C8H12O4/c1-11-7(10)8(6-9)4-2-3-5-12-8/h2-3,9H,4-6H2,1H3
InChIKey
SKLGLCDFXVLJMB-UHFFFAOYSA-N
Compound name
methyl 6-(hydroxymethyl)-2,5-dihydropyran-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

172.07356 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.080836 134.6
[M+Na]+ 195.062778 140.9
[M-H]- 171.066284 137.3
[M+NH4]+ 190.107383 154.6
[M+K]+ 211.036718 141.9
[M+H-H2O]+ 155.070820 129.9
[M+HCOO]- 217.071761 154.3
[M+CH3COO]- 231.087411 173.4
[M+Na-2H]- 193.048226 141.9
[M]+ 172.07301142 134.8
[M]- 172.07410858 134.8
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.