CID 51346760

2-{3-[carboxylato(hydroxy)methyl]phenyl}propanoate

Structural Information

Molecular Formula
C11H12O5
SMILES
CC(C1=CC(=CC=C1)C(C(=O)O)O)C(=O)O
InChI
InChI=1S/C11H12O5/c1-6(10(13)14)7-3-2-4-8(5-7)9(12)11(15)16/h2-6,9,12H,1H3,(H,13,14)(H,15,16)
InChIKey
LDCBTIBMOIGCDE-UHFFFAOYSA-N
Compound name
2-[3-[carboxy(hydroxy)methyl]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

224.06847 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.07575 147.9
[M+Na]+ 247.05769 156.5
[M+NH4]+ 242.10229 152.8
[M+K]+ 263.03163 154.9
[M-H]- 223.06119 145.8
[M+Na-2H]- 245.04314 150.1
[M]+ 224.06792 148.0
[M]- 224.06902 148.0
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

No patent data available for this compound.