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

7
Patents

193.05391 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.061186 138.8
[M+Na]+ 216.043128 149.1
[M-H]- 192.046634 140.0
[M+NH4]+ 211.087733 155.9
[M+K]+ 232.017068 145.7
[M+H-H2O]+ 176.051170 126.2
[M+HCOO]- 238.052111 156.8
[M+CH3COO]- 252.067761 194.1
[M+Na-2H]- 214.028576 142.5
[M]+ 193.05336142 133.3
[M]- 193.05445858 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