CID 39173

3-(4-chlorophenyl)-3-methylbutanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

75
Patents

212.06041 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.06769 145.0
[M+Na]+ 235.04963 157.7
[M+NH4]+ 230.09423 153.1
[M+K]+ 251.02357 151.8
[M-H]- 211.05313 145.8
[M+Na-2H]- 233.03508 151.1
[M]+ 212.05986 147.3
[M]- 212.06096 147.3
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