CID 88606

458-46-8

Structural Information

Molecular Formula
C9H7FO2
SMILES
C1=CC(=CC(=C1)F)C=CC(=O)O
InChI
InChI=1S/C9H7FO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)
InChIKey
RTSIUKMGSDOSTI-UHFFFAOYSA-N
Compound name
3-(3-fluorophenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

896
Patents

166.04301 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.050286 130.7
[M+Na]+ 189.032228 139.0
[M-H]- 165.035734 132.0
[M+NH4]+ 184.076833 150.6
[M+K]+ 205.006168 136.1
[M+H-H2O]+ 149.040270 124.6
[M+HCOO]- 211.041211 152.6
[M+CH3COO]- 225.056861 174.9
[M+Na-2H]- 187.017676 136.0
[M]+ 166.04246142 128.7
[M]- 166.04355858 128.7
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