CID 15608813

3-(benzyloxy)propanoic acid

Structural Information

Molecular Formula
C10H12O3
SMILES
C1=CC=C(C=C1)COCCC(=O)O
InChI
InChI=1S/C10H12O3/c11-10(12)6-7-13-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12)
InChIKey
OZGUGVRKYBSDBN-UHFFFAOYSA-N
Compound name
3-phenylmethoxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

457
Patents

180.07864 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.08592 138.3
[M+Na]+ 203.06786 149.8
[M+NH4]+ 198.11246 145.9
[M+K]+ 219.04180 144.0
[M-H]- 179.07136 139.1
[M+Na-2H]- 201.05331 144.3
[M]+ 180.07809 140.0
[M]- 180.07919 140.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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