CID 137951770

4-fluoro-3-(3-methylbut-2-en-1-yl)benzoic acid

Structural Information

Molecular Formula
C12H13FO2
SMILES
CC(=CCC1=C(C=CC(=C1)C(=O)O)F)C
InChI
InChI=1S/C12H13FO2/c1-8(2)3-4-9-7-10(12(14)15)5-6-11(9)13/h3,5-7H,4H2,1-2H3,(H,14,15)
InChIKey
WXEDDARXJKCTOT-UHFFFAOYSA-N
Compound name
4-fluoro-3-(3-methylbut-2-enyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

208.08995 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.09723 143.9
[M+Na]+ 231.07917 151.6
[M-H]- 207.08267 145.1
[M+NH4]+ 226.12377 162.4
[M+K]+ 247.05311 148.5
[M+H-H2O]+ 191.08721 137.6
[M+HCOO]- 253.08815 163.8
[M+CH3COO]- 267.10380 186.1
[M+Na-2H]- 229.06462 145.6
[M]+ 208.08940 142.8
[M]- 208.09050 142.8
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

No patent data available for this compound.