CID 71356557

252564-94-6

Structural Information

Molecular Formula
C16H13FO6
SMILES
C[C@H](C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=C2)C(=O)O)F
InChI
InChI=1S/C16H13FO6/c1-9(15(18)19)22-11-3-5-12(6-4-11)23-14-7-2-10(16(20)21)8-13(14)17/h2-9H,1H3,(H,18,19)(H,20,21)/t9-/m1/s1
InChIKey
HMERKOVDOPTYBT-SECBINFHSA-N
Compound name
4-[4-[(1R)-1-carboxyethoxy]phenoxy]-3-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

320.0696 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.07688 167.6
[M+Na]+ 343.05882 174.2
[M-H]- 319.06232 170.6
[M+NH4]+ 338.10342 179.9
[M+K]+ 359.03276 172.0
[M+H-H2O]+ 303.06686 159.1
[M+HCOO]- 365.06780 185.7
[M+CH3COO]- 379.08345 203.1
[M+Na-2H]- 341.04427 167.6
[M]+ 320.06905 169.1
[M]- 320.07015 169.1
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.