CID 654542

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

Structural Information

Molecular Formula
C7H9NO3
SMILES
CC(C)C1=NOC(=C1)C(=O)O
InChI
InChI=1S/C7H9NO3/c1-4(2)5-3-6(7(9)10)11-8-5/h3-4H,1-2H3,(H,9,10)
InChIKey
GYOKWSOCMUDVGN-UHFFFAOYSA-N
Compound name
3-propan-2-yl-1,2-oxazole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

65
Patents

155.05824 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.065516 130.1
[M+Na]+ 178.047458 138.5
[M-H]- 154.050964 132.2
[M+NH4]+ 173.092063 149.6
[M+K]+ 194.021398 139.0
[M+H-H2O]+ 138.055500 124.6
[M+HCOO]- 200.056441 151.2
[M+CH3COO]- 214.072091 173.4
[M+Na-2H]- 176.032906 134.3
[M]+ 155.05769142 131.9
[M]- 155.05878858 131.9
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