CID 57704824

1228155-69-8

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
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 140.0
[M+Na]+ 219.07917 148.6
[M-H]- 195.08267 141.7
[M+NH4]+ 214.12377 159.3
[M+K]+ 235.05311 146.3
[M+H-H2O]+ 179.08721 134.5
[M+HCOO]- 241.08815 159.5
[M+CH3COO]- 255.10380 183.4
[M+Na-2H]- 217.06462 144.3
[M]+ 196.08940 139.4
[M]- 196.09050 139.4
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