CID 3589600

1-(4-pyridylcarbonyl)benzotriazole

Structural Information

Molecular Formula

C₁₂H₈N₄O

SMILES

C1=CC=C2C(=C1)N=NN2C(=O)C3=CC=NC=C3

InChI

InChI=1S/C12H8N4O/c17-12(9-5-7-13-8-6-9)16-11-4-2-1-3-10(11)14-15-16/h1-8H

InChIKey

FVEXIHSMWMFMRK-UHFFFAOYSA-N

Compound name

benzotriazol-1-yl(pyridin-4-yl)methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 224.06981 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]+	225.07709	147.3
[M+Na]+	247.05903	158.2
[M-H]-	223.06253	150.4
[M+NH4]+	242.10363	162.5
[M+K]+	263.03297	153.5
[M+H-H2O]+	207.06707	137.4
[M+HCOO]-	269.06801	168.3
[M+CH3COO]-	283.08366	159.9
[M+Na-2H]-	245.04448	155.7
[M]+	224.06926	149.0
[M]-	224.07036	149.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe