CID 3716936

41864-24-8

Structural Information

Molecular Formula

C₇H₁₁N₃O₂

SMILES

CC(C)(C)OC(=O)N1C=NC=N1

InChI

InChI=1S/C7H11N3O2/c1-7(2,3)12-6(11)10-5-8-4-9-10/h4-5H,1-3H3

InChIKey

XWUFRDJEUOAMNW-UHFFFAOYSA-N

Compound name

tert-butyl 1,2,4-triazole-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 120
Patents: 169.08513 Da
Monoisotopic Mass: 1.3
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]+	170.092406	136.5
[M+Na]+	192.074348	145.4
[M-H]-	168.077854	136.6
[M+NH4]+	187.118953	154.9
[M+K]+	208.048288	145.3
[M+H-H2O]+	152.082390	129.4
[M+HCOO]-	214.083331	156.6
[M+CH3COO]-	228.098981	175.9
[M+Na-2H]-	190.059796	142.8
[M]+	169.08458142	138.7
[M]-	169.08567858	138.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe