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]+ 243.07825 149.5
[M+Na]+ 265.06019 159.1
[M-H]- 241.06369 152.6
[M+NH4]+ 260.10479 168.1
[M+K]+ 281.03413 155.7
[M+H-H2O]+ 225.06823 145.6
[M+HCOO]- 287.06917 165.4
[M+CH3COO]- 301.08482 191.5
[M+Na-2H]- 263.04564 152.9
[M]+ 242.07042 154.4
[M]- 242.07152 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.