CID 20396514

3-benzyl-5-methyl-1,2-oxazole-4-carboxylic acid

Structural Information

Molecular Formula
C12H11NO3
SMILES
CC1=C(C(=NO1)CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C12H11NO3/c1-8-11(12(14)15)10(13-16-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,15)
InChIKey
CDAOOSNXQFJADJ-UHFFFAOYSA-N
Compound name
3-benzyl-5-methyl-1,2-oxazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

217.0739 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.08118 146.4
[M+Na]+ 240.06312 159.4
[M+NH4]+ 235.10772 153.7
[M+K]+ 256.03706 156.1
[M-H]- 216.06662 149.7
[M+Na-2H]- 238.04857 152.9
[M]+ 217.07335 149.1
[M]- 217.07445 149.1
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