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

19
Patents

250.15689 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.16417 159.0
[M+Na]+ 273.14611 165.6
[M-H]- 249.14961 161.2
[M+NH4]+ 268.19071 176.0
[M+K]+ 289.12005 163.4
[M+H-H2O]+ 233.15415 153.3
[M+HCOO]- 295.15509 178.4
[M+CH3COO]- 309.17074 195.5
[M+Na-2H]- 271.13156 161.8
[M]+ 250.15634 162.5
[M]- 250.15744 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