CID 53404637

3-isopropyl-[1,2,4]oxadiazole-5-carboxylic acid ethyl ester

Structural Information

Molecular Formula
C8H12N2O3
SMILES
CCOC(=O)C1=NC(=NO1)C(C)C
InChI
InChI=1S/C8H12N2O3/c1-4-12-8(11)7-9-6(5(2)3)10-13-7/h5H,4H2,1-3H3
InChIKey
PTWUNLQIQBOQPU-UHFFFAOYSA-N
Compound name
ethyl 3-propan-2-yl-1,2,4-oxadiazole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

184.0848 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.09208 138.4
[M+Na]+ 207.07402 146.9
[M-H]- 183.07752 140.3
[M+NH4]+ 202.11862 156.2
[M+K]+ 223.04796 148.0
[M+H-H2O]+ 167.08206 131.5
[M+HCOO]- 229.08300 159.4
[M+CH3COO]- 243.09865 181.1
[M+Na-2H]- 205.05947 142.4
[M]+ 184.08425 142.9
[M]- 184.08535 142.9
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

patents stripe