CID 62277113

2-(3,5-dimethylphenyl)-2h-1,2,3-triazole-4-carbaldehyde

Structural Information

Molecular Formula

C₁₁H₁₁N₃O

SMILES

CC1=CC(=CC(=C1)N2N=CC(=N2)C=O)C

InChI

InChI=1S/C11H11N3O/c1-8-3-9(2)5-11(4-8)14-12-6-10(7-15)13-14/h3-7H,1-2H3

InChIKey

KGOSQAAAKSDTFV-UHFFFAOYSA-N

Compound name

2-(3,5-dimethylphenyl)triazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 201.09021 Da
Monoisotopic Mass: 2.4
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]+	202.097486	142.9
[M+Na]+	224.079428	153.9
[M-H]-	200.082934	146.5
[M+NH4]+	219.124033	160.2
[M+K]+	240.053368	150.3
[M+H-H2O]+	184.087470	134.4
[M+HCOO]-	246.088411	165.5
[M+CH3COO]-	260.104061	185.7
[M+Na-2H]-	222.064876	147.7
[M]+	201.08966142	145.1
[M]-	201.09075858	145.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.