CID 2063338

(3,5-dimethylisoxazol-4-yl)acetic acid

Structural Information

Molecular Formula
C7H9NO3
SMILES
CC1=C(C(=NO1)C)CC(=O)O
InChI
InChI=1S/C7H9NO3/c1-4-6(3-7(9)10)5(2)11-8-4/h3H2,1-2H3,(H,9,10)
InChIKey
ZEONKMXUCHNYRN-UHFFFAOYSA-N
Compound name
2-(3,5-dimethyl-1,2-oxazol-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

70
Patents

155.05824 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.06552 129.1
[M+Na]+ 178.04746 138.7
[M-H]- 154.05096 131.5
[M+NH4]+ 173.09206 149.1
[M+K]+ 194.02140 138.8
[M+H-H2O]+ 138.05550 123.9
[M+HCOO]- 200.05644 151.2
[M+CH3COO]- 214.07209 173.7
[M+Na-2H]- 176.03291 134.0
[M]+ 155.05769 132.0
[M]- 155.05879 132.0
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