CID 12651401

Methyl 1-benzyl-1h-1,2,3-triazole-4-carboxylate

Structural Information

Molecular Formula

C₁₁H₁₁N₃O₂

SMILES

COC(=O)C1=CN(N=N1)CC2=CC=CC=C2

InChI

InChI=1S/C11H11N3O2/c1-16-11(15)10-8-14(13-12-10)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3

InChIKey

HXGLNRKZOVMAQC-UHFFFAOYSA-N

Compound name

methyl 1-benzyltriazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 20
Patents: 217.08513 Da
Monoisotopic Mass: 1.5
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]+	218.09241	147.2
[M+Na]+	240.07435	160.2
[M+NH4]+	235.11895	154.0
[M+K]+	256.04829	156.3
[M-H]-	216.07785	148.5
[M+Na-2H]-	238.05980	154.9
[M]+	217.08458	149.2
[M]-	217.08568	149.2

Literature stripe

literature stripe

Patent stripe

patents stripe