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: 36
Patents: 184.0848 Da
Monoisotopic Mass: 1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	185.092076	138.4
[M+Na]+	207.074018	146.9
[M-H]-	183.077524	140.3
[M+NH4]+	202.118623	156.2
[M+K]+	223.047958	148.0
[M+H-H2O]+	167.082060	131.5
[M+HCOO]-	229.083001	159.4
[M+CH3COO]-	243.098651	181.1
[M+Na-2H]-	205.059466	142.4
[M]+	184.08425142	142.9
[M]-	184.08534858	142.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe