CID 79729745

3-(4-fluorophenyl)-2-methylbutanoic acid

Structural Information

Molecular Formula
C11H13FO2
SMILES
CC(C1=CC=C(C=C1)F)C(C)C(=O)O
InChI
InChI=1S/C11H13FO2/c1-7(8(2)11(13)14)9-3-5-10(12)6-4-9/h3-8H,1-2H3,(H,13,14)
InChIKey
PJHOABNDOPVMNW-UHFFFAOYSA-N
Compound name
3-(4-fluorophenyl)-2-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

196.08995 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.097226 141.3
[M+Na]+ 219.079168 147.9
[M-H]- 195.082674 142.3
[M+NH4]+ 214.123773 159.9
[M+K]+ 235.053108 146.1
[M+H-H2O]+ 179.087210 135.0
[M+HCOO]- 241.088151 160.3
[M+CH3COO]- 255.103801 184.4
[M+Na-2H]- 217.064616 143.0
[M]+ 196.08940142 139.6
[M]- 196.09049858 139.6
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