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 152.7
[M+Na]+ 259.09408 158.6
[M-H]- 235.09758 154.8
[M+NH4]+ 254.13868 169.6
[M+K]+ 275.06802 157.3
[M+H-H2O]+ 219.10212 146.6
[M+HCOO]- 281.10306 172.8
[M+CH3COO]- 295.11871 190.3
[M+Na-2H]- 257.07953 154.0
[M]+ 236.10431 155.0
[M]- 236.10541 155.0
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.