CID 443851

4-hydroxy-3-prenylmandelate

Structural Information

Molecular Formula
C13H16O4
SMILES
CC(=CCC1=C(C=CC(=C1)C(C(=O)O)O)O)C
InChI
InChI=1S/C13H16O4/c1-8(2)3-4-9-7-10(5-6-11(9)14)12(15)13(16)17/h3,5-7,12,14-15H,4H2,1-2H3,(H,16,17)
InChIKey
VBHJEUYYPUPECH-UHFFFAOYSA-N
Compound name
2-hydroxy-2-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1
Patents

236.10486 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.112136 153.3
[M+Na]+ 259.094078 159.2
[M-H]- 235.097584 152.9
[M+NH4]+ 254.138683 169.0
[M+K]+ 275.068018 156.2
[M+H-H2O]+ 219.102120 147.9
[M+HCOO]- 281.103061 170.2
[M+CH3COO]- 295.118711 186.7
[M+Na-2H]- 257.079526 152.7
[M]+ 236.10431142 152.1
[M]- 236.10540858 152.1
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

patents stripe