CID 2744621

3',5-dimethyl-3,5'-biisoxazole-4'-carboxylic acid

Structural Information

Molecular Formula
C9H8N2O4
SMILES
CC1=CC(=NO1)C2=C(C(=NO2)C)C(=O)O
InChI
InChI=1S/C9H8N2O4/c1-4-3-6(11-14-4)8-7(9(12)13)5(2)10-15-8/h3H,1-2H3,(H,12,13)
InChIKey
ASBPDKJMOPNMLF-UHFFFAOYSA-N
Compound name
3-methyl-5-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

12
Patents

208.0484 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.05568 139.3
[M+Na]+ 231.03762 150.9
[M-H]- 207.04112 145.2
[M+NH4]+ 226.08222 156.1
[M+K]+ 247.01156 151.3
[M+H-H2O]+ 191.04566 133.3
[M+HCOO]- 253.04660 162.2
[M+CH3COO]- 267.06225 181.9
[M+Na-2H]- 229.02307 143.4
[M]+ 208.04785 145.5
[M]- 208.04895 145.5
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