CID 1092971

3-(dimethyl-1,2-oxazol-4-yl)propanoic acid

Structural Information

Molecular Formula
C8H11NO3
SMILES
CC1=C(C(=NO1)C)CCC(=O)O
InChI
InChI=1S/C8H11NO3/c1-5-7(3-4-8(10)11)6(2)12-9-5/h3-4H2,1-2H3,(H,10,11)
InChIKey
KSKLKJYVYVPIFW-UHFFFAOYSA-N
Compound name
3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

19
Patents

169.0739 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.081176 133.9
[M+Na]+ 192.063118 143.1
[M-H]- 168.066624 136.1
[M+NH4]+ 187.107723 153.3
[M+K]+ 208.037058 142.9
[M+H-H2O]+ 152.071160 128.4
[M+HCOO]- 214.072101 155.7
[M+CH3COO]- 228.087751 176.7
[M+Na-2H]- 190.048566 138.2
[M]+ 169.07335142 137.1
[M]- 169.07444858 137.1
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