CID 3852250

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

Structural Information

Molecular Formula
C16H11BrN2O
SMILES
C1=CC=C(C=C1)C2=NN(C=C2C=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C16H11BrN2O/c17-14-6-8-15(9-7-14)19-10-13(11-20)16(18-19)12-4-2-1-3-5-12/h1-11H
InChIKey
PJIWMIUCRHRIPQ-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-phenylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

326.0055 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.01278 166.0
[M+Na]+ 348.99472 178.7
[M-H]- 324.99822 176.3
[M+NH4]+ 344.03932 183.0
[M+K]+ 364.96866 166.1
[M+H-H2O]+ 309.00276 164.0
[M+HCOO]- 371.00370 187.3
[M+CH3COO]- 385.01935 180.2
[M+Na-2H]- 346.98017 171.4
[M]+ 326.00495 185.6
[M]- 326.00605 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

No literature data available for this compound.

Patent stripe

patents stripe