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 145.5
[M+Na]+ 240.06312 154.3
[M-H]- 216.06662 150.9
[M+NH4]+ 235.10772 162.5
[M+K]+ 256.03706 152.5
[M+H-H2O]+ 200.07116 138.7
[M+HCOO]- 262.07210 167.5
[M+CH3COO]- 276.08775 184.4
[M+Na-2H]- 238.04857 149.9
[M]+ 217.07335 147.7
[M]- 217.07445 147.7
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