CID 23211696

2-[2-(4-fluorophenyl)ethyl]-3,3-dimethylbutanoic acid

Structural Information

Molecular Formula
C14H19FO2
SMILES
CC(C)(C)C(CCC1=CC=C(C=C1)F)C(=O)O
InChI
InChI=1S/C14H19FO2/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
XYBDIYKHTMPWEX-UHFFFAOYSA-N
Compound name
2-[2-(4-fluorophenyl)ethyl]-3,3-dimethylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

238.1369 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.14418 154.7
[M+Na]+ 261.12612 160.8
[M-H]- 237.12962 155.5
[M+NH4]+ 256.17072 171.9
[M+K]+ 277.10006 158.3
[M+H-H2O]+ 221.13416 148.4
[M+HCOO]- 283.13510 172.2
[M+CH3COO]- 297.15075 192.1
[M+Na-2H]- 259.11157 156.8
[M]+ 238.13635 154.2
[M]- 238.13745 154.2
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