CID 62401663

3-[4-(hydroxymethyl)-1h-1,2,3-triazol-1-yl]propan-1-ol

Structural Information

Molecular Formula

C₆H₁₁N₃O₂

SMILES

C1=C(N=NN1CCCO)CO

InChI

InChI=1S/C6H11N3O2/c10-3-1-2-9-4-6(5-11)7-8-9/h4,10-11H,1-3,5H2

InChIKey

XROZELKTFLMHSA-UHFFFAOYSA-N

Compound name

3-[4-(hydroxymethyl)triazol-1-yl]propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 157.08513 Da
Monoisotopic Mass: -1.6
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]+	158.092406	132.6
[M+Na]+	180.074348	141.1
[M-H]-	156.077854	129.6
[M+NH4]+	175.118953	150.0
[M+K]+	196.048288	139.1
[M+H-H2O]+	140.082390	125.2
[M+HCOO]-	202.083331	152.3
[M+CH3COO]-	216.098981	170.6
[M+Na-2H]-	178.059796	138.0
[M]+	157.08458142	133.0
[M]-	157.08567858	133.0

Literature stripe

literature stripe

Patent stripe

patents stripe