CID 62738501

3-(3-chlorophenyl)-2,2-dimethylpropanoic acid

Structural Information

Molecular Formula
C11H13ClO2
SMILES
CC(C)(CC1=CC(=CC=C1)Cl)C(=O)O
InChI
InChI=1S/C11H13ClO2/c1-11(2,10(13)14)7-8-4-3-5-9(12)6-8/h3-6H,7H2,1-2H3,(H,13,14)
InChIKey
LAMMJZDDAHXYRQ-UHFFFAOYSA-N
Compound name
3-(3-chlorophenyl)-2,2-dimethylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

212.06041 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.067686 143.8
[M+Na]+ 235.049628 152.1
[M-H]- 211.053134 146.3
[M+NH4]+ 230.094233 163.0
[M+K]+ 251.023568 148.2
[M+H-H2O]+ 195.057670 139.7
[M+HCOO]- 257.058611 159.8
[M+CH3COO]- 271.074261 184.0
[M+Na-2H]- 233.035076 148.9
[M]+ 212.05986142 146.1
[M]- 212.06095858 146.1
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