CID 6483807

5-methyl-3-(4-methylphenyl)-1,2-oxazole-4-carboxylic acid

Structural Information

Molecular Formula
C12H11NO3
SMILES
CC1=CC=C(C=C1)C2=NOC(=C2C(=O)O)C
InChI
InChI=1S/C12H11NO3/c1-7-3-5-9(6-4-7)11-10(12(14)15)8(2)16-13-11/h3-6H,1-2H3,(H,14,15)
InChIKey
IAGFERXYANTCJG-UHFFFAOYSA-N
Compound name
5-methyl-3-(4-methylphenyl)-1,2-oxazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

217.0739 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.081176 145.1
[M+Na]+ 240.063118 154.9
[M-H]- 216.066624 151.0
[M+NH4]+ 235.107723 162.5
[M+K]+ 256.037058 153.1
[M+H-H2O]+ 200.071160 138.6
[M+HCOO]- 262.072101 167.1
[M+CH3COO]- 276.087751 185.6
[M+Na-2H]- 238.048566 148.8
[M]+ 217.07335142 147.8
[M]- 217.07444858 147.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe