CID 63356106

Ethyl 4-cyclopropyl-5-methyl-4h-1,2,4-triazole-3-carboxylate

Structural Information

Molecular Formula

C₉H₁₃N₃O₂

SMILES

CCOC(=O)C1=NN=C(N1C2CC2)C

InChI

InChI=1S/C9H13N3O2/c1-3-14-9(13)8-11-10-6(2)12(8)7-4-5-7/h7H,3-5H2,1-2H3

InChIKey

QAXNRCQXKDPJMN-UHFFFAOYSA-N

Compound name

ethyl 4-cyclopropyl-5-methyl-1,2,4-triazole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 195.10077 Da
Monoisotopic Mass: 0.8
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]+	196.108046	150.9
[M+Na]+	218.089988	162.0
[M-H]-	194.093494	154.9
[M+NH4]+	213.134593	163.6
[M+K]+	234.063928	158.5
[M+H-H2O]+	178.098030	142.6
[M+HCOO]-	240.098971	172.2
[M+CH3COO]-	254.114621	186.9
[M+Na-2H]-	216.075436	153.5
[M]+	195.10022142	156.0
[M]-	195.10131858	156.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.