CID 877275

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

Structural Information

Molecular Formula
C16H11BrN2O
SMILES
C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC(=CC=C3)Br)C=O
InChI
InChI=1S/C16H11BrN2O/c17-14-6-4-5-12(9-14)16-13(11-20)10-19(18-16)15-7-2-1-3-8-15/h1-11H
InChIKey
IODNBYBZEIGTHI-UHFFFAOYSA-N
Compound name
3-(3-bromophenyl)-1-phenylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

326.0055 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.012776 166.0
[M+Na]+ 348.994718 178.7
[M-H]- 324.998224 176.3
[M+NH4]+ 344.039323 183.0
[M+K]+ 364.968658 166.1
[M+H-H2O]+ 309.002760 164.0
[M+HCOO]- 371.003701 187.3
[M+CH3COO]- 385.019351 180.2
[M+Na-2H]- 346.980166 171.4
[M]+ 326.00495142 185.6
[M]- 326.00604858 185.6
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.