CID 16773164

2-[3-methyl-4-(propan-2-yl)phenoxy]propanoic acid

Structural Information

Molecular Formula
C13H18O3
SMILES
CC1=C(C=CC(=C1)OC(C)C(=O)O)C(C)C
InChI
InChI=1S/C13H18O3/c1-8(2)12-6-5-11(7-9(12)3)16-10(4)13(14)15/h5-8,10H,1-4H3,(H,14,15)
InChIKey
JQOLHHYVSCEUJO-UHFFFAOYSA-N
Compound name
2-(3-methyl-4-propan-2-ylphenoxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.1256 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.13288 149.9
[M+Na]+ 245.11482 156.5
[M-H]- 221.11832 152.3
[M+NH4]+ 240.15942 167.8
[M+K]+ 261.08876 155.3
[M+H-H2O]+ 205.12286 144.2
[M+HCOO]- 267.12380 169.5
[M+CH3COO]- 281.13945 191.0
[M+Na-2H]- 243.10027 150.5
[M]+ 222.12505 151.9
[M]- 222.12615 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.