CID 71602

Acetylisoniazid

Structural Information

Molecular Formula

C₈H₉N₃O₂

SMILES

CC(=O)NNC(=O)C1=CC=NC=C1

InChI

InChI=1S/C8H9N3O2/c1-6(12)10-11-8(13)7-2-4-9-5-3-7/h2-5H,1H3,(H,10,12)(H,11,13)

InChIKey

CVBGNAKQQUWBQV-UHFFFAOYSA-N

Compound name

N'-acetylpyridine-4-carbohydrazide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 75
References: 71
Patents: 179.06947 Da
Monoisotopic Mass: -0.4
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]+	180.07675	137.6
[M+Na]+	202.05869	147.5
[M+NH4]+	197.10329	144.2
[M+K]+	218.03263	143.1
[M-H]-	178.06219	138.7
[M+Na-2H]-	200.04414	143.6
[M]+	179.06892	138.9
[M]-	179.07002	138.9

Literature stripe

literature stripe

Patent stripe

patents stripe