CID 15724625

139454-85-6

Structural Information

Molecular Formula

C₁₀H₉N₃O

SMILES

C1=CC=C(C=C1)CN2C(=CN=N2)C=O

InChI

InChI=1S/C10H9N3O/c14-8-10-6-11-12-13(10)7-9-4-2-1-3-5-9/h1-6,8H,7H2

InChIKey

ZDPCHGJCSNRESP-UHFFFAOYSA-N

Compound name

3-benzyltriazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 187.07455 Da
Monoisotopic Mass: 1.1
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]+	188.08183	139.7
[M+Na]+	210.06377	153.7
[M+NH4]+	205.10837	147.3
[M+K]+	226.03771	148.6
[M-H]-	186.06727	141.7
[M+Na-2H]-	208.04922	148.4
[M]+	187.07400	142.1
[M]-	187.07510	142.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe