CID 3071493

Propanoic acid, 3-(2-hydroxy-5-(1-oxopropyl)phenoxy)-

Structural Information

Molecular Formula
C12H14O5
SMILES
CCC(=O)C1=CC(=C(C=C1)OCCC(=O)O)O
InChI
InChI=1S/C12H14O5/c1-2-9(13)8-3-4-11(10(14)7-8)17-6-5-12(15)16/h3-4,7,14H,2,5-6H2,1H3,(H,15,16)
InChIKey
IWFMBEADTWZVJP-UHFFFAOYSA-N
Compound name
3-(2-hydroxy-4-propanoylphenoxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.08412 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.091396 150.5
[M+Na]+ 261.073338 157.3
[M-H]- 237.076844 151.6
[M+NH4]+ 256.117943 166.8
[M+K]+ 277.047278 155.5
[M+H-H2O]+ 221.081380 144.6
[M+HCOO]- 283.082321 170.5
[M+CH3COO]- 297.097971 188.0
[M+Na-2H]- 259.058786 152.4
[M]+ 238.08357142 153.1
[M]- 238.08466858 153.1
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.