CID 58843

101756-25-6

Structural Information

Molecular Formula
C13H16O4
SMILES
CCC(C1=CC=C(C=C1)C)OC(=O)CC(=O)O
InChI
InChI=1S/C13H16O4/c1-3-11(17-13(16)8-12(14)15)10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3,(H,14,15)
InChIKey
DXFANIGIQOZRMR-UHFFFAOYSA-N
Compound name
3-[1-(4-methylphenyl)propoxy]-3-oxopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.10486 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.11214 153.2
[M+Na]+ 259.09408 163.3
[M+NH4]+ 254.13868 159.2
[M+K]+ 275.06802 159.2
[M-H]- 235.09758 152.8
[M+Na-2H]- 257.07953 157.0
[M]+ 236.10431 154.2
[M]- 236.10541 154.2
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.