CID 106864

Einecs 267-305-0

Structural Information

Molecular Formula
C7H12O4
SMILES
C1C(C(=O)C(CO1)CO)CO
InChI
InChI=1S/C7H12O4/c8-1-5-3-11-4-6(2-9)7(5)10/h5-6,8-9H,1-4H2
InChIKey
RYGCGBYTXDCDPZ-UHFFFAOYSA-N
Compound name
3,5-bis(hydroxymethyl)oxan-4-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1
Patents

160.07356 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.080836 131.6
[M+Na]+ 183.062778 137.9
[M-H]- 159.066284 132.9
[M+NH4]+ 178.107383 149.8
[M+K]+ 199.036718 137.7
[M+H-H2O]+ 143.070820 126.7
[M+HCOO]- 205.071761 149.6
[M+CH3COO]- 219.087411 170.9
[M+Na-2H]- 181.048226 136.6
[M]+ 160.07301142 129.3
[M]- 160.07410858 129.3
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