CID 2737070

3-(3-nitrophenyl)-1h-pyrazole

Structural Information

Molecular Formula
C9H7N3O2
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C2=CC=NN2
InChI
InChI=1S/C9H7N3O2/c13-12(14)8-3-1-2-7(6-8)9-4-5-10-11-9/h1-6H,(H,10,11)
InChIKey
RUWXJVIBNZSEQD-UHFFFAOYSA-N
Compound name
5-(3-nitrophenyl)-1H-pyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

62
Patents

189.05383 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 190.061106 136.3
[M+Na]+ 212.043048 143.8
[M-H]- 188.046554 139.6
[M+NH4]+ 207.087653 153.1
[M+K]+ 228.016988 136.5
[M+H-H2O]+ 172.051090 133.0
[M+HCOO]- 234.052031 160.1
[M+CH3COO]- 248.067681 172.1
[M+Na-2H]- 210.028496 144.9
[M]+ 189.05328142 132.5
[M]- 189.05437858 132.5
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