CID 1279588

3-nitro-1h-pyrazole-4-carbonitrile

Structural Information

Molecular Formula
C4H2N4O2
SMILES
C1=NNC(=C1C#N)[N+](=O)[O-]
InChI
InChI=1S/C4H2N4O2/c5-1-3-2-6-7-4(3)8(9)10/h2H,(H,6,7)
InChIKey
BHWGVDFLAUBWLA-UHFFFAOYSA-N
Compound name
5-nitro-1H-pyrazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

138.01778 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.02506 126.4
[M+Na]+ 161.00700 136.0
[M-H]- 137.01050 125.8
[M+NH4]+ 156.05160 143.2
[M+K]+ 176.98094 130.8
[M+H-H2O]+ 121.01504 116.7
[M+HCOO]- 183.01598 146.1
[M+CH3COO]- 197.03163 176.7
[M+Na-2H]- 158.99245 133.9
[M]+ 138.01723 118.1
[M]- 138.01833 118.1
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