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
3
Annotation Hits

75
References

106
Patents

179.06947 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.076746 137.0
[M+Na]+ 202.058688 143.2
[M-H]- 178.062194 139.4
[M+NH4]+ 197.103293 154.8
[M+K]+ 218.032628 142.2
[M+H-H2O]+ 162.066730 129.7
[M+HCOO]- 224.067671 161.6
[M+CH3COO]- 238.083321 182.8
[M+Na-2H]- 200.044136 143.9
[M]+ 179.06892142 135.4
[M]- 179.07001858 135.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe