CID 45117195

2-[4-(1-hydroxy-2-methylpropyl)phenyl]propanoic acid

Structural Information

Molecular Formula
C13H18O3
SMILES
CC(C)C(C1=CC=C(C=C1)C(C)C(=O)O)O
InChI
InChI=1S/C13H18O3/c1-8(2)12(14)11-6-4-10(5-7-11)9(3)13(15)16/h4-9,12,14H,1-3H3,(H,15,16)
InChIKey
RMOQYHYFRKTDRI-UHFFFAOYSA-N
Compound name
2-[4-(1-hydroxy-2-methylpropyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

10
Patents

222.1256 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.132876 151.4
[M+Na]+ 245.114818 156.4
[M-H]- 221.118324 152.1
[M+NH4]+ 240.159423 168.2
[M+K]+ 261.088758 154.8
[M+H-H2O]+ 205.122860 145.9
[M+HCOO]- 267.123801 168.5
[M+CH3COO]- 281.139451 188.2
[M+Na-2H]- 243.100266 150.8
[M]+ 222.12505142 150.5
[M]- 222.12614858 150.5
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