CID 52911101

88860-93-9

Structural Information

Molecular Formula

C₁₂H₁₃N₃O₂

SMILES

CC(=O)C1=CN(N=N1)CC2=CC=C(C=C2)OC

InChI

InChI=1S/C12H13N3O2/c1-9(16)12-8-15(14-13-12)7-10-3-5-11(17-2)6-4-10/h3-6,8H,7H2,1-2H3

InChIKey

VHXPTFXKTYPGTA-UHFFFAOYSA-N

Compound name

1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 231.10077 Da
Monoisotopic Mass: 1.3
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]+	232.10805	150.5
[M+Na]+	254.08999	159.7
[M-H]-	230.09349	153.8
[M+NH4]+	249.13459	166.2
[M+K]+	270.06393	157.0
[M+H-H2O]+	214.09803	141.5
[M+HCOO]-	276.09897	172.0
[M+CH3COO]-	290.11462	190.4
[M+Na-2H]-	252.07544	154.4
[M]+	231.10022	153.5
[M]-	231.10132	153.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe