CID 6497072

331-43-1

Structural Information

Molecular Formula
C11H13FO2
SMILES
CC1=C(C=CC(=C1)CCCC(=O)O)F
InChI
InChI=1S/C11H13FO2/c1-8-7-9(5-6-10(8)12)3-2-4-11(13)14/h5-7H,2-4H2,1H3,(H,13,14)
InChIKey
FULMKQGHCXYECN-UHFFFAOYSA-N
Compound name
4-(4-fluoro-3-methylphenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

196.08995 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.09723 140.6
[M+Na]+ 219.07917 148.6
[M-H]- 195.08267 141.8
[M+NH4]+ 214.12377 159.7
[M+K]+ 235.05311 145.8
[M+H-H2O]+ 179.08721 134.3
[M+HCOO]- 241.08815 161.6
[M+CH3COO]- 255.10380 183.7
[M+Na-2H]- 217.06462 144.0
[M]+ 196.08940 140.5
[M]- 196.09050 140.5
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