CID 30055231

4-(4-tert-butylphenoxy)-3-fluorobenzoic acid

Structural Information

Molecular Formula
C17H17FO3
SMILES
CC(C)(C)C1=CC=C(C=C1)OC2=C(C=C(C=C2)C(=O)O)F
InChI
InChI=1S/C17H17FO3/c1-17(2,3)12-5-7-13(8-6-12)21-15-9-4-11(16(19)20)10-14(15)18/h4-10H,1-3H3,(H,19,20)
InChIKey
PMXQUDMXXBCKJX-UHFFFAOYSA-N
Compound name
4-(4-tert-butylphenoxy)-3-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

288.11618 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.12346 164.7
[M+Na]+ 311.10540 172.7
[M-H]- 287.10890 169.3
[M+NH4]+ 306.15000 179.9
[M+K]+ 327.07934 169.1
[M+H-H2O]+ 271.11344 157.0
[M+HCOO]- 333.11438 183.8
[M+CH3COO]- 347.13003 200.5
[M+Na-2H]- 309.09085 167.7
[M]+ 288.11563 165.5
[M]- 288.11673 165.5
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