CID 219732

5-amino-1-(4-nitrophenyl)-1h-pyrazole-4-carbonitrile

Structural Information

Molecular Formula
C10H7N5O2
SMILES
C1=CC(=CC=C1N2C(=C(C=N2)C#N)N)[N+](=O)[O-]
InChI
InChI=1S/C10H7N5O2/c11-5-7-6-13-14(10(7)12)8-1-3-9(4-2-8)15(16)17/h1-4,6H,12H2
InChIKey
OAPYCPXMCXWPHI-UHFFFAOYSA-N
Compound name
5-amino-1-(4-nitrophenyl)pyrazole-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

34
Patents

229.05997 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.06725 152.6
[M+Na]+ 252.04919 162.0
[M-H]- 228.05269 155.2
[M+NH4]+ 247.09379 166.0
[M+K]+ 268.02313 154.4
[M+H-H2O]+ 212.05723 141.1
[M+HCOO]- 274.05817 173.2
[M+CH3COO]- 288.07382 197.2
[M+Na-2H]- 250.03464 157.8
[M]+ 229.05942 144.5
[M]- 229.06052 144.5
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