CID 146002

1-nitropyrazole

Structural Information

Molecular Formula
C3H3N3O2
SMILES
C1=CN(N=C1)[N+](=O)[O-]
InChI
InChI=1S/C3H3N3O2/c7-6(8)5-3-1-2-4-5/h1-3H
InChIKey
TYNVOQYGXDUHRX-UHFFFAOYSA-N
Compound name
1-nitropyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2738
Patents

113.02253 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.029806 116.0
[M+Na]+ 136.011748 124.7
[M-H]- 112.015254 117.6
[M+NH4]+ 131.056353 136.8
[M+K]+ 151.985688 120.8
[M+H-H2O]+ 96.019790 113.9
[M+HCOO]- 158.020731 141.9
[M+CH3COO]- 172.036381 160.1
[M+Na-2H]- 133.997196 126.3
[M]+ 113.02198142 114.1
[M]- 113.02307858 114.1
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