CID 3865076

1-(3-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(=CC=C3)Cl
InChI
InChI=1S/C16H10ClN3O3/c17-13-4-2-5-14(8-13)19-9-12(10-21)16(18-19)11-3-1-6-15(7-11)20(22)23/h1-10H
InChIKey
JDHUDMBLPMXREV-UHFFFAOYSA-N
Compound name
1-(3-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]+ 328.048356 174.1
[M+Na]+ 350.030298 182.9
[M-H]- 326.033804 181.8
[M+NH4]+ 345.074903 186.6
[M+K]+ 366.004238 172.8
[M+H-H2O]+ 310.038340 169.1
[M+HCOO]- 372.039281 193.5
[M+CH3COO]- 386.054931 200.1
[M+Na-2H]- 348.015746 178.7
[M]+ 327.04053142 175.8
[M]- 327.04162858 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.