CID 2780709

1736-21-6

Structural Information

Molecular Formula
C11H8FNO3
SMILES
CC1=C(C(=NO1)C2=CC=C(C=C2)F)C(=O)O
InChI
InChI=1S/C11H8FNO3/c1-6-9(11(14)15)10(13-16-6)7-2-4-8(12)5-3-7/h2-5H,1H3,(H,14,15)
InChIKey
PDEGBONVUJDOFN-UHFFFAOYSA-N
Compound name
3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

100
Patents

221.04883 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.056106 143.1
[M+Na]+ 244.038048 153.3
[M-H]- 220.041554 147.7
[M+NH4]+ 239.082653 160.2
[M+K]+ 260.011988 151.4
[M+H-H2O]+ 204.046090 135.8
[M+HCOO]- 266.047031 164.4
[M+CH3COO]- 280.062681 185.3
[M+Na-2H]- 242.023496 146.8
[M]+ 221.04828142 144.3
[M]- 221.04937858 144.3
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