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 147.0
[M+Na]+ 247.05769 152.4
[M-H]- 223.06119 146.6
[M+NH4]+ 242.10229 162.6
[M+K]+ 263.03163 151.1
[M+H-H2O]+ 207.06573 141.6
[M+HCOO]- 269.06667 163.9
[M+CH3COO]- 283.08232 183.3
[M+Na-2H]- 245.04314 147.1
[M]+ 224.06792 145.7
[M]- 224.06902 145.7
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.