CID 75356058

5-(5-methylthiophen-2-yl)-1,2-oxazole-4-carboxylic acid

Structural Information

Molecular Formula
C9H7NO3S
SMILES
CC1=CC=C(S1)C2=C(C=NO2)C(=O)O
InChI
InChI=1S/C9H7NO3S/c1-5-2-3-7(14-5)8-6(9(11)12)4-10-13-8/h2-4H,1H3,(H,11,12)
InChIKey
IXVOLDGJHQQDBM-UHFFFAOYSA-N
Compound name
5-(5-methylthiophen-2-yl)-1,2-oxazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

209.01466 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 210.021936 141.4
[M+Na]+ 232.003878 153.0
[M-H]- 208.007384 148.3
[M+NH4]+ 227.048483 161.6
[M+K]+ 247.977818 151.5
[M+H-H2O]+ 192.011920 136.4
[M+HCOO]- 254.012861 161.7
[M+CH3COO]- 268.028511 179.3
[M+Na-2H]- 229.989326 142.6
[M]+ 209.01411142 147.3
[M]- 209.01520858 147.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.