CID 29980747

86837-66-3

Structural Information

Molecular Formula
C15H22O3
SMILES
CC1=CC(=C(C=C1)OCCCC(C)(C)C(=O)O)C
InChI
InChI=1S/C15H22O3/c1-11-6-7-13(12(2)10-11)18-9-5-8-15(3,4)14(16)17/h6-7,10H,5,8-9H2,1-4H3,(H,16,17)
InChIKey
STDPGZDKUIITHU-UHFFFAOYSA-N
Compound name
5-(2,4-dimethylphenoxy)-2,2-dimethylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

250.15689 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.164166 159.0
[M+Na]+ 273.146108 165.6
[M-H]- 249.149614 161.2
[M+NH4]+ 268.190713 176.0
[M+K]+ 289.120048 163.4
[M+H-H2O]+ 233.154150 153.3
[M+HCOO]- 295.155091 178.4
[M+CH3COO]- 309.170741 195.5
[M+Na-2H]- 271.131556 161.8
[M]+ 250.15634142 162.5
[M]- 250.15743858 162.5
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