CID 125425738

3-(3-methyloxetan-3-yl)-1,2-oxazole-4-carboxylic acid

Structural Information

Molecular Formula
C8H9NO4
SMILES
CC1(COC1)C2=NOC=C2C(=O)O
InChI
InChI=1S/C8H9NO4/c1-8(3-12-4-8)6-5(7(10)11)2-13-9-6/h2H,3-4H2,1H3,(H,10,11)
InChIKey
LQDDGECSSPCHRQ-UHFFFAOYSA-N
Compound name
3-(3-methyloxetan-3-yl)-1,2-oxazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

183.05316 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.060436 129.7
[M+Na]+ 206.042378 136.4
[M-H]- 182.045884 135.4
[M+NH4]+ 201.086983 141.9
[M+K]+ 222.016318 140.9
[M+H-H2O]+ 166.050420 120.1
[M+HCOO]- 228.051361 148.9
[M+CH3COO]- 242.067011 179.2
[M+Na-2H]- 204.027826 136.4
[M]+ 183.05261142 140.5
[M]- 183.05370858 140.5
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