CID 1046

Pyrazinamide

Structural Information

Molecular Formula
C5H5N3O
SMILES
C1=CN=C(C=N1)C(=O)N
InChI
InChI=1S/C5H5N3O/c6-5(9)4-3-7-1-2-8-4/h1-3H,(H2,6,9)
InChIKey
IPEHBUMCGVEMRF-UHFFFAOYSA-N
Compound name
pyrazine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

5197
References

43484
Patents

123.04326 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.05054 121.4
[M+Na]+ 146.03248 129.8
[M-H]- 122.03598 122.2
[M+NH4]+ 141.07708 140.3
[M+K]+ 162.00642 128.5
[M+H-H2O]+ 106.04052 114.3
[M+HCOO]- 168.04146 144.5
[M+CH3COO]- 182.05711 170.7
[M+Na-2H]- 144.01793 130.0
[M]+ 123.04271 119.2
[M]- 123.04381 119.2
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