CID 45092397

160416-01-3

Structural Information

Molecular Formula

C₇H₁₂N₄O₂

SMILES

CC(C)(C)OC(=O)NC1=NC=NN1

InChI

InChI=1S/C7H12N4O2/c1-7(2,3)13-6(12)10-5-8-4-9-11-5/h4H,1-3H3,(H2,8,9,10,11,12)

InChIKey

LHQJBBNTZMXPIC-UHFFFAOYSA-N

Compound name

tert-butyl N-(1H-1,2,4-triazol-5-yl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 184.09602 Da
Monoisotopic Mass: 0.9
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]+	185.10330	139.5
[M+Na]+	207.08524	147.7
[M+NH4]+	202.12984	144.5
[M+K]+	223.05918	147.0
[M-H]-	183.08874	137.0
[M+Na-2H]-	205.07069	143.1
[M]+	184.09547	139.4
[M]-	184.09657	139.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe