CID 39173

42288-16-4

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 143.8
[M+Na]+ 235.04963 152.1
[M-H]- 211.05313 146.3
[M+NH4]+ 230.09423 163.0
[M+K]+ 251.02357 148.2
[M+H-H2O]+ 195.05767 139.7
[M+HCOO]- 257.05861 159.8
[M+CH3COO]- 271.07426 184.0
[M+Na-2H]- 233.03508 148.9
[M]+ 212.05986 146.1
[M]- 212.06096 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