CID 57942628

2-tert-butyl-3-fluorobenzoic acid

Structural Information

Molecular Formula
C11H13FO2
SMILES
CC(C)(C)C1=C(C=CC=C1F)C(=O)O
InChI
InChI=1S/C11H13FO2/c1-11(2,3)9-7(10(13)14)5-4-6-8(9)12/h4-6H,1-3H3,(H,13,14)
InChIKey
GYMPESLWWOJLMD-UHFFFAOYSA-N
Compound name
2-tert-butyl-3-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

196.08995 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.09723 143.6
[M+Na]+ 219.07917 154.8
[M+NH4]+ 214.12377 150.6
[M+K]+ 235.05311 150.0
[M-H]- 195.08267 142.9
[M+Na-2H]- 217.06462 148.5
[M]+ 196.08940 144.9
[M]- 196.09050 144.9
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