CID 3861623

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

Structural Information

Molecular Formula
C16H10ClN3O3
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C2=NN(C=C2C=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H10ClN3O3/c17-13-4-6-14(7-5-13)19-9-12(10-21)16(18-19)11-2-1-3-15(8-11)20(22)23/h1-10H
InChIKey
CEZWXSSKSKBFAJ-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-(3-nitrophenyl)pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.04108 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.04836 174.1
[M+Na]+ 350.03030 182.9
[M-H]- 326.03380 181.8
[M+NH4]+ 345.07490 186.6
[M+K]+ 366.00424 172.8
[M+H-H2O]+ 310.03834 169.1
[M+HCOO]- 372.03928 193.5
[M+CH3COO]- 386.05493 200.1
[M+Na-2H]- 348.01575 178.7
[M]+ 327.04053 175.8
[M]- 327.04163 175.8
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.