CID 737474

3-phenylisoxazole-5-carboxylic acid

Structural Information

Molecular Formula
C10H7NO3
SMILES
C1=CC=C(C=C1)C2=NOC(=C2)C(=O)O
InChI
InChI=1S/C10H7NO3/c12-10(13)9-6-8(11-14-9)7-4-2-1-3-5-7/h1-6H,(H,12,13)
InChIKey
YGTFDJRCCBKLDM-UHFFFAOYSA-N
Compound name
3-phenyl-1,2-oxazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

225
Patents

189.04259 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.04987 136.3
[M+Na]+ 212.03181 145.0
[M-H]- 188.03531 141.7
[M+NH4]+ 207.07641 154.1
[M+K]+ 228.00575 143.7
[M+H-H2O]+ 172.03985 129.6
[M+HCOO]- 234.04079 159.0
[M+CH3COO]- 248.05644 177.2
[M+Na-2H]- 210.01726 142.4
[M]+ 189.04204 137.4
[M]- 189.04314 137.4
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