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]+ 209.097226 143.9
[M+Na]+ 231.079168 151.6
[M-H]- 207.082674 145.1
[M+NH4]+ 226.123773 162.4
[M+K]+ 247.053108 148.5
[M+H-H2O]+ 191.087210 137.6
[M+HCOO]- 253.088151 163.8
[M+CH3COO]- 267.103801 186.1
[M+Na-2H]- 229.064616 145.6
[M]+ 208.08940142 142.8
[M]- 208.09049858 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.