CID 146092030

2023870-44-0

Structural Information

Molecular Formula
C14H19ClO2
SMILES
CC(C)(C)C(CCC1=CC=C(C=C1)Cl)C(=O)O
InChI
InChI=1S/C14H19ClO2/c1-14(2,3)12(13(16)17)9-6-10-4-7-11(15)8-5-10/h4-5,7-8,12H,6,9H2,1-3H3,(H,16,17)
InChIKey
XGSKHZCLAHOQKR-UHFFFAOYSA-N
Compound name
2-[2-(4-chlorophenyl)ethyl]-3,3-dimethylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.10736 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.11464 157.3
[M+Na]+ 277.09658 164.2
[M-H]- 253.10008 159.5
[M+NH4]+ 272.14118 174.9
[M+K]+ 293.07052 160.1
[M+H-H2O]+ 237.10462 152.9
[M+HCOO]- 299.10556 171.4
[M+CH3COO]- 313.12121 193.2
[M+Na-2H]- 275.08203 159.7
[M]+ 254.10681 160.1
[M]- 254.10791 160.1
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

No patent data available for this compound.