CID 51586

2-(2,3,5,6-tetramethylphenoxy)butyric acid

Structural Information

Molecular Formula
C14H20O3
SMILES
CCC(C(=O)O)OC1=C(C(=CC(=C1C)C)C)C
InChI
InChI=1S/C14H20O3/c1-6-12(14(15)16)17-13-10(4)8(2)7-9(3)11(13)5/h7,12H,6H2,1-5H3,(H,15,16)
InChIKey
FNGSDSOBXYHUFK-UHFFFAOYSA-N
Compound name
2-(2,3,5,6-tetramethylphenoxy)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

236.14125 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.14853 152.6
[M+Na]+ 259.13047 160.9
[M-H]- 235.13397 155.6
[M+NH4]+ 254.17507 170.7
[M+K]+ 275.10441 159.1
[M+H-H2O]+ 219.13851 147.2
[M+HCOO]- 281.13945 172.9
[M+CH3COO]- 295.15510 195.6
[M+Na-2H]- 257.11592 152.6
[M]+ 236.14070 156.5
[M]- 236.14180 156.5
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

No patent data available for this compound.