CID 2776514

3-methyl-5-phenylisoxazole-4-carboxylic acid

Structural Information

Molecular Formula
C11H9NO3
SMILES
CC1=NOC(=C1C(=O)O)C2=CC=CC=C2
InChI
InChI=1S/C11H9NO3/c1-7-9(11(13)14)10(15-12-7)8-5-3-2-4-6-8/h2-6H,1H3,(H,13,14)
InChIKey
GLNQCTGGLIXRRJ-UHFFFAOYSA-N
Compound name
3-methyl-5-phenyl-1,2-oxazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

85
Patents

203.05824 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.065516 140.7
[M+Na]+ 226.047458 150.0
[M-H]- 202.050964 146.4
[M+NH4]+ 221.092063 158.3
[M+K]+ 242.021398 148.5
[M+H-H2O]+ 186.055500 134.1
[M+HCOO]- 248.056441 163.1
[M+CH3COO]- 262.072091 181.4
[M+Na-2H]- 224.032906 145.7
[M]+ 203.05769142 142.6
[M]- 203.05878858 142.6
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