CID 77521

3-(2,6-dichlorophenyl)-5-methylisoxazole-4-carboxylic acid

Structural Information

Molecular Formula
C11H7Cl2NO3
SMILES
CC1=C(C(=NO1)C2=C(C=CC=C2Cl)Cl)C(=O)O
InChI
InChI=1S/C11H7Cl2NO3/c1-5-8(11(15)16)10(14-17-5)9-6(12)3-2-4-7(9)13/h2-4H,1H3,(H,15,16)
InChIKey
WQXUUMUOERZZAE-UHFFFAOYSA-N
Compound name
3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

78
Patents

270.9803 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.98758 153.3
[M+Na]+ 293.96952 165.3
[M-H]- 269.97302 158.7
[M+NH4]+ 289.01412 170.0
[M+K]+ 309.94346 160.7
[M+H-H2O]+ 253.97756 148.2
[M+HCOO]- 315.97850 165.7
[M+CH3COO]- 329.99415 192.2
[M+Na-2H]- 291.95497 155.5
[M]+ 270.97975 159.0
[M]- 270.98085 159.0
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