CID 23138490

853807-54-2

Structural Information

Molecular Formula

C₁₁H₁₁N₃O₂

SMILES

COC1=CC=C(C=C1)CN2C=C(N=N2)C=O

InChI

InChI=1S/C11H11N3O2/c1-16-11-4-2-9(3-5-11)6-14-7-10(8-15)12-13-14/h2-5,7-8H,6H2,1H3

InChIKey

XLSWCFXSPAPENN-UHFFFAOYSA-N

Compound name

1-[(4-methoxyphenyl)methyl]triazole-4-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 21
Patents: 217.08513 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]+	218.09241	145.9
[M+Na]+	240.07435	155.7
[M-H]-	216.07785	149.1
[M+NH4]+	235.11895	162.1
[M+K]+	256.04829	152.8
[M+H-H2O]+	200.08239	136.8
[M+HCOO]-	262.08333	168.6
[M+CH3COO]-	276.09898	186.6
[M+Na-2H]-	238.05980	151.4
[M]+	217.08458	149.1
[M]-	217.08568	149.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe