CID 20322124

3-[4-(hydroxymethyl)phenyl]propanoic acid

Structural Information

Molecular Formula
C10H12O3
SMILES
C1=CC(=CC=C1CCC(=O)O)CO
InChI
InChI=1S/C10H12O3/c11-7-9-3-1-8(2-4-9)5-6-10(12)13/h1-4,11H,5-7H2,(H,12,13)
InChIKey
CKLYBTLKNBKSIE-UHFFFAOYSA-N
Compound name
3-[4-(hydroxymethyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

180.07864 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.08592 138.3
[M+Na]+ 203.06786 149.7
[M+NH4]+ 198.11246 145.6
[M+K]+ 219.04180 144.4
[M-H]- 179.07136 138.7
[M+Na-2H]- 201.05331 143.5
[M]+ 180.07809 139.8
[M]- 180.07919 139.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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