CID 69710796

3-(4-cyano-2-fluorophenyl)propanoic acid

Structural Information

Molecular Formula
C10H8FNO2
SMILES
C1=CC(=C(C=C1C#N)F)CCC(=O)O
InChI
InChI=1S/C10H8FNO2/c11-9-5-7(6-12)1-2-8(9)3-4-10(13)14/h1-2,5H,3-4H2,(H,13,14)
InChIKey
UYFHEDUDZUHCBI-UHFFFAOYSA-N
Compound name
3-(4-cyano-2-fluorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

193.05391 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.06119 138.8
[M+Na]+ 216.04313 149.1
[M-H]- 192.04663 140.0
[M+NH4]+ 211.08773 155.9
[M+K]+ 232.01707 145.7
[M+H-H2O]+ 176.05117 126.2
[M+HCOO]- 238.05211 156.8
[M+CH3COO]- 252.06776 194.1
[M+Na-2H]- 214.02858 142.5
[M]+ 193.05336 133.3
[M]- 193.05446 133.3
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