CID 3803568

1,3-bis(4-bromophenyl)-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C16H10Br2N2O
SMILES
C1=CC(=CC=C1C2=NN(C=C2C=O)C3=CC=C(C=C3)Br)Br
InChI
InChI=1S/C16H10Br2N2O/c17-13-3-1-11(2-4-13)16-12(10-21)9-20(19-16)15-7-5-14(18)6-8-15/h1-10H
InChIKey
NHZNBDWVFFDKNQ-UHFFFAOYSA-N
Compound name
1,3-bis(4-bromophenyl)pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

403.916 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.92328 165.0
[M+Na]+ 426.90522 176.7
[M-H]- 402.90872 175.1
[M+NH4]+ 421.94982 180.3
[M+K]+ 442.87916 161.3
[M+H-H2O]+ 386.91326 172.3
[M+HCOO]- 448.91420 181.1
[M+CH3COO]- 462.92985 178.3
[M+Na-2H]- 424.89067 169.8
[M]+ 403.91545 200.2
[M]- 403.91655 200.2
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

No patent data available for this compound.