CID 12873600

2-(3-chlorophenyl)-3-methylbutanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

212.06041 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.06769 143.4
[M+Na]+ 235.04963 150.8
[M-H]- 211.05313 145.8
[M+NH4]+ 230.09423 162.4
[M+K]+ 251.02357 147.4
[M+H-H2O]+ 195.05767 139.1
[M+HCOO]- 257.05861 159.1
[M+CH3COO]- 271.07426 185.5
[M+Na-2H]- 233.03508 145.4
[M]+ 212.05986 145.0
[M]- 212.06096 145.0
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