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

9
Patents

288.11618 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.123456 164.7
[M+Na]+ 311.105398 172.7
[M-H]- 287.108904 169.3
[M+NH4]+ 306.150003 179.9
[M+K]+ 327.079338 169.1
[M+H-H2O]+ 271.113440 157.0
[M+HCOO]- 333.114381 183.8
[M+CH3COO]- 347.130031 200.5
[M+Na-2H]- 309.090846 167.7
[M]+ 288.11563142 165.5
[M]- 288.11672858 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