CID 12921228

1h-pyrazole-5-carbonitrile

Structural Information

Molecular Formula
C4H3N3
SMILES
C1=C(NN=C1)C#N
InChI
InChI=1S/C4H3N3/c5-3-4-1-2-6-7-4/h1-2H,(H,6,7)
InChIKey
YMJLEPMVGQBLHL-UHFFFAOYSA-N
Compound name
1H-pyrazole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2027
Patents

93.0327 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 94.039976 114.1
[M+Na]+ 116.02192 124.5
[M-H]- 92.025424 113.3
[M+NH4]+ 111.06652 133.3
[M+K]+ 131.99586 122.5
[M+H-H2O]+ 76.029960 100.5
[M+HCOO]- 138.03090 133.0
[M+CH3COO]- 152.04655 174.7
[M+Na-2H]- 114.00737 121.5
[M]+ 93.032151 106.9
[M]- 93.033249 106.9
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