CID 60160783

2151429-71-7

Structural Information

Molecular Formula

C₇H₁₁N₃O₂

SMILES

CC(C)(C)OC(=O)C1=NC=NN1

InChI

InChI=1S/C7H11N3O2/c1-7(2,3)12-6(11)5-8-4-9-10-5/h4H,1-3H3,(H,8,9,10)

InChIKey

LSYIXLLQSZICMS-UHFFFAOYSA-N

Compound name

tert-butyl 1H-1,2,4-triazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 169.08513 Da
Monoisotopic Mass: 1.2
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]+	170.09241	136.3
[M+Na]+	192.07435	145.7
[M+NH4]+	187.11895	141.8
[M+K]+	208.04829	144.6
[M-H]-	168.07785	133.5
[M+Na-2H]-	190.05980	140.2
[M]+	169.08458	136.4
[M]-	169.08568	136.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe