CID 66216382

1-(2-hydroxybutyl)-1h-1,2,3-triazole-4-carbaldehyde

Structural Information

Molecular Formula

C₇H₁₁N₃O₂

SMILES

CCC(CN1C=C(N=N1)C=O)O

InChI

InChI=1S/C7H11N3O2/c1-2-7(12)4-10-3-6(5-11)8-9-10/h3,5,7,12H,2,4H2,1H3

InChIKey

IYIJHZMFOVTNHM-UHFFFAOYSA-N

Compound name

1-(2-hydroxybutyl)triazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 169.08513 Da
Monoisotopic Mass: -0.3
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]+	170.09241	135.6
[M+Na]+	192.07435	144.2
[M-H]-	168.07785	134.1
[M+NH4]+	187.11895	153.2
[M+K]+	208.04829	142.8
[M+H-H2O]+	152.08239	128.1
[M+HCOO]-	214.08333	155.7
[M+CH3COO]-	228.09898	176.1
[M+Na-2H]-	190.05980	139.9
[M]+	169.08458	137.0
[M]-	169.08568	137.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe