CID 246868

2-(4-tert-butylphenoxy)propanoic acid

Structural Information

Molecular Formula
C13H18O3
SMILES
CC(C(=O)O)OC1=CC=C(C=C1)C(C)(C)C
InChI
InChI=1S/C13H18O3/c1-9(12(14)15)16-11-7-5-10(6-8-11)13(2,3)4/h5-9H,1-4H3,(H,14,15)
InChIKey
DMJZZNRMJJGRNF-UHFFFAOYSA-N
Compound name
2-(4-tert-butylphenoxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

21
Patents

222.1256 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.132876 150.2
[M+Na]+ 245.114818 156.6
[M-H]- 221.118324 152.6
[M+NH4]+ 240.159423 168.1
[M+K]+ 261.088758 155.4
[M+H-H2O]+ 205.122860 144.9
[M+HCOO]- 267.123801 169.3
[M+CH3COO]- 281.139451 188.5
[M+Na-2H]- 243.100266 153.5
[M]+ 222.12505142 151.9
[M]- 222.12614858 151.9
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