CID 40578888

(s)-4'-hydroxyflurbiprofen

Structural Information

Molecular Formula
C15H13FO3
SMILES
C[C@@H](C1=CC(=C(C=C1)C2=CC=C(C=C2)O)F)C(=O)O
InChI
InChI=1S/C15H13FO3/c1-9(15(18)19)11-4-7-13(14(16)8-11)10-2-5-12(17)6-3-10/h2-9,17H,1H3,(H,18,19)/t9-/m0/s1
InChIKey
GTSMMBJBNJDFRA-VIFPVBQESA-N
Compound name
(2S)-2-[3-fluoro-4-(4-hydroxyphenyl)phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

20
Patents

260.08487 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.09215 155.9
[M+Na]+ 283.07409 163.6
[M-H]- 259.07759 159.2
[M+NH4]+ 278.11869 171.3
[M+K]+ 299.04803 159.6
[M+H-H2O]+ 243.08213 148.4
[M+HCOO]- 305.08307 174.7
[M+CH3COO]- 319.09872 193.3
[M+Na-2H]- 281.05954 157.4
[M]+ 260.08432 154.1
[M]- 260.08542 154.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.