CID 3731959

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

Structural Information

Molecular Formula
C16H10BrN3O3
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])C2=NN(C=C2C=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C16H10BrN3O3/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
KWWOFRXJSZPMQM-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-(3-nitrophenyl)pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.99054 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.99782 177.0
[M+Na]+ 393.97976 188.0
[M-H]- 369.98326 187.5
[M+NH4]+ 389.02436 191.1
[M+K]+ 409.95370 171.9
[M+H-H2O]+ 353.98780 178.1
[M+HCOO]- 415.98874 198.8
[M+CH3COO]- 430.00439 205.3
[M+Na-2H]- 391.96521 183.2
[M]+ 370.98999 195.9
[M]- 370.99109 195.9
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.