CID 1622511

4-(2,4-dimethylphenoxy)butanoic acid

Structural Information

Molecular Formula
C12H16O3
SMILES
CC1=CC(=C(C=C1)OCCCC(=O)O)C
InChI
InChI=1S/C12H16O3/c1-9-5-6-11(10(2)8-9)15-7-3-4-12(13)14/h5-6,8H,3-4,7H2,1-2H3,(H,13,14)
InChIKey
OLCDCKDJWZYWDM-UHFFFAOYSA-N
Compound name
4-(2,4-dimethylphenoxy)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

208.10994 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.117216 145.6
[M+Na]+ 231.099158 153.1
[M-H]- 207.102664 148.1
[M+NH4]+ 226.143763 164.2
[M+K]+ 247.073098 151.1
[M+H-H2O]+ 191.107200 139.8
[M+HCOO]- 253.108141 167.6
[M+CH3COO]- 267.123791 186.1
[M+Na-2H]- 229.084606 149.1
[M]+ 208.10939142 148.5
[M]- 208.11048858 148.5
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