CID 1133644

5-(4-chlorophenyl)isoxazole-3-carboxylic acid

Structural Information

Molecular Formula
C10H6ClNO3
SMILES
C1=CC(=CC=C1C2=CC(=NO2)C(=O)O)Cl
InChI
InChI=1S/C10H6ClNO3/c11-7-3-1-6(2-4-7)9-5-8(10(13)14)12-15-9/h1-5H,(H,13,14)
InChIKey
CRTZVRLESCICCT-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-1,2-oxazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

223.00362 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.01090 142.8
[M+Na]+ 245.99284 153.2
[M-H]- 221.99634 148.4
[M+NH4]+ 241.03744 160.4
[M+K]+ 261.96678 150.1
[M+H-H2O]+ 206.00088 136.9
[M+HCOO]- 268.00182 160.8
[M+CH3COO]- 282.01747 182.2
[M+Na-2H]- 243.97829 147.7
[M]+ 223.00307 146.3
[M]- 223.00417 146.3
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