CID 16770704

3-[4-(3-oxobutyl)phenoxy]propanoic acid

Structural Information

Molecular Formula
C13H16O4
SMILES
CC(=O)CCC1=CC=C(C=C1)OCCC(=O)O
InChI
InChI=1S/C13H16O4/c1-10(14)2-3-11-4-6-12(7-5-11)17-9-8-13(15)16/h4-7H,2-3,8-9H2,1H3,(H,15,16)
InChIKey
CEURSLCOGMORAR-UHFFFAOYSA-N
Compound name
3-[4-(3-oxobutyl)phenoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

236.10486 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.11214 152.7
[M+Na]+ 259.09408 158.7
[M-H]- 235.09758 154.6
[M+NH4]+ 254.13868 169.5
[M+K]+ 275.06802 156.9
[M+H-H2O]+ 219.10212 146.3
[M+HCOO]- 281.10306 173.7
[M+CH3COO]- 295.11871 190.0
[M+Na-2H]- 257.07953 155.1
[M]+ 236.10431 155.6
[M]- 236.10541 155.6
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