CID 20497039

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

Structural Information

Molecular Formula
C11H13ClO2
SMILES
CC(CC1=CC=C(C=C1)Cl)CC(=O)O
InChI
InChI=1S/C11H13ClO2/c1-8(7-11(13)14)6-9-2-4-10(12)5-3-9/h2-5,8H,6-7H2,1H3,(H,13,14)
InChIKey
DYBYNFXXAQJRBN-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

29
Patents

212.06041 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.067686 144.0
[M+Na]+ 235.049628 151.6
[M-H]- 211.053134 146.2
[M+NH4]+ 230.094233 163.0
[M+K]+ 251.023568 147.7
[M+H-H2O]+ 195.057670 139.4
[M+HCOO]- 257.058611 160.6
[M+CH3COO]- 271.074261 184.5
[M+Na-2H]- 233.035076 147.1
[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

literature stripe

Patent stripe

patents stripe