CID 165764136

3-(pentan-2-yl)-1,2-oxazole-5-carboxylic acid

Structural Information

Molecular Formula
C9H13NO3
SMILES
CCCC(C)C1=NOC(=C1)C(=O)O
InChI
InChI=1S/C9H13NO3/c1-3-4-6(2)7-5-8(9(11)12)13-10-7/h5-6H,3-4H2,1-2H3,(H,11,12)
InChIKey
GPQBYQDRTSANEG-UHFFFAOYSA-N
Compound name
3-pentan-2-yl-1,2-oxazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

183.08954 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.096816 139.6
[M+Na]+ 206.078758 147.2
[M-H]- 182.082264 141.4
[M+NH4]+ 201.123363 158.0
[M+K]+ 222.052698 147.2
[M+H-H2O]+ 166.086800 133.7
[M+HCOO]- 228.087741 160.1
[M+CH3COO]- 242.103391 179.4
[M+Na-2H]- 204.064206 142.8
[M]+ 183.08899142 142.2
[M]- 183.09008858 142.2
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

No patent data available for this compound.