CID 2775337

3-(2-chloro-6-fluoro-phenyl)-5-methyl-isoxazole-4-carboxylic acid methyl ester

Structural Information

Molecular Formula
C12H9ClFNO3
SMILES
CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)OC
InChI
InChI=1S/C12H9ClFNO3/c1-6-9(12(16)17-2)11(15-18-6)10-7(13)4-3-5-8(10)14/h3-5H,1-2H3
InChIKey
VUXXAVIGDIIYBQ-UHFFFAOYSA-N
Compound name
methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

269.0255 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.03278 153.7
[M+Na]+ 292.01472 165.7
[M-H]- 268.01822 159.7
[M+NH4]+ 287.05932 170.8
[M+K]+ 307.98866 162.5
[M+H-H2O]+ 252.02276 146.7
[M+HCOO]- 314.02370 171.5
[M+CH3COO]- 328.03935 195.1
[M+Na-2H]- 290.00017 156.1
[M]+ 269.02495 159.5
[M]- 269.02605 159.5
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