CID 16074332

916151-02-5

Structural Information

Molecular Formula

C₁₁H₁₁N₃O₃

SMILES

COC1=CC(=C(C=C1)OC)N2C=C(N=N2)C=O

InChI

InChI=1S/C11H11N3O3/c1-16-9-3-4-11(17-2)10(5-9)14-6-8(7-15)12-13-14/h3-7H,1-2H3

InChIKey

YZFKWAFEOTYBIE-UHFFFAOYSA-N

Compound name

1-(2,5-dimethoxyphenyl)triazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 233.08005 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]+	234.08733	148.6
[M+Na]+	256.06927	159.3
[M-H]-	232.07277	152.3
[M+NH4]+	251.11387	164.5
[M+K]+	272.04321	156.9
[M+H-H2O]+	216.07731	139.8
[M+HCOO]-	278.07825	171.6
[M+CH3COO]-	292.09390	189.9
[M+Na-2H]-	254.05472	153.5
[M]+	233.07950	153.7
[M]-	233.08060	153.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.