CID 98070

3-(4-fluorophenyl)-2-propenoic acid

Structural Information

Molecular Formula
C9H7FO2
SMILES
C1=CC(=CC=C1C=CC(=O)O)F
InChI
InChI=1S/C9H7FO2/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6H,(H,11,12)
InChIKey
ISMMYAZSUSYVQG-UHFFFAOYSA-N
Compound name
3-(4-fluorophenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

1367
Patents

166.04301 Da
Monoisotopic Mass

1.9
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

literature stripe

Patent stripe

patents stripe