CID 1531683

2-(4-chloro-3,5-dimethylphenoxy)-2-methylpropanoic acid

Structural Information

Molecular Formula
C12H15ClO3
SMILES
CC1=CC(=CC(=C1Cl)C)OC(C)(C)C(=O)O
InChI
InChI=1S/C12H15ClO3/c1-7-5-9(6-8(2)10(7)13)16-12(3,4)11(14)15/h5-6H,1-4H3,(H,14,15)
InChIKey
VMKNHGYEWGGFQL-UHFFFAOYSA-N
Compound name
2-(4-chloro-3,5-dimethylphenoxy)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

242.07097 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.078246 149.5
[M+Na]+ 265.060188 159.1
[M-H]- 241.063694 152.6
[M+NH4]+ 260.104793 168.1
[M+K]+ 281.034128 155.7
[M+H-H2O]+ 225.068230 145.6
[M+HCOO]- 287.069171 165.4
[M+CH3COO]- 301.084821 191.5
[M+Na-2H]- 263.045636 152.9
[M]+ 242.07042142 154.4
[M]- 242.07151858 154.4
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.