CID 3732106

142338-69-0

Structural Information

Molecular Formula
C9H8N4O2
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C2=CC(=NN2)N
InChI
InChI=1S/C9H8N4O2/c10-9-5-8(11-12-9)6-2-1-3-7(4-6)13(14)15/h1-5H,(H3,10,11,12)
InChIKey
TWOZXWGNMBEDKH-UHFFFAOYSA-N
Compound name
5-(3-nitrophenyl)-1H-pyrazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

9
Patents

204.06473 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.072006 138.9
[M+Na]+ 227.053948 146.4
[M-H]- 203.057454 142.1
[M+NH4]+ 222.098553 154.8
[M+K]+ 243.027888 138.6
[M+H-H2O]+ 187.061990 135.4
[M+HCOO]- 249.062931 163.1
[M+CH3COO]- 263.078581 177.2
[M+Na-2H]- 225.039396 146.5
[M]+ 204.06418142 133.8
[M]- 204.06527858 133.8
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