CID 297250

3-hydroxy-3-phenylpentanoic acid

Structural Information

Molecular Formula
C11H14O3
SMILES
CCC(CC(=O)O)(C1=CC=CC=C1)O
InChI
InChI=1S/C11H14O3/c1-2-11(14,8-10(12)13)9-6-4-3-5-7-9/h3-7,14H,2,8H2,1H3,(H,12,13)
InChIKey
AABQFWMUVKJALN-UHFFFAOYSA-N
Compound name
3-hydroxy-3-phenylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

194.0943 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.10158 142.7
[M+Na]+ 217.08352 148.8
[M-H]- 193.08702 143.5
[M+NH4]+ 212.12812 160.6
[M+K]+ 233.05746 146.5
[M+H-H2O]+ 177.09156 137.6
[M+HCOO]- 239.09250 161.9
[M+CH3COO]- 253.10815 178.5
[M+Na-2H]- 215.06897 148.4
[M]+ 194.09375 142.1
[M]- 194.09485 142.1
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

patents stripe