CID 12086409

3-(4-nitrophenyl)-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C10H7N3O3
SMILES
C1=CC(=CC=C1C2=C(C=NN2)C=O)[N+](=O)[O-]
InChI
InChI=1S/C10H7N3O3/c14-6-8-5-11-12-10(8)7-1-3-9(4-2-7)13(15)16/h1-6H,(H,11,12)
InChIKey
RSIXQGMNFIJUOU-UHFFFAOYSA-N
Compound name
5-(4-nitrophenyl)-1H-pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.04874 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.056016 143.3
[M+Na]+ 240.037958 151.5
[M-H]- 216.041464 147.0
[M+NH4]+ 235.082563 159.2
[M+K]+ 256.011898 143.8
[M+H-H2O]+ 200.046000 140.0
[M+HCOO]- 262.046941 167.2
[M+CH3COO]- 276.062591 177.3
[M+Na-2H]- 238.023406 150.8
[M]+ 217.04819142 140.9
[M]- 217.04928858 140.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.