CID 4405570

618098-52-5

Structural Information

Molecular Formula
C17H13BrN2O
SMILES
CC1=CC=C(C=C1)C2=NN(C=C2C=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C17H13BrN2O/c1-12-2-4-13(5-3-12)17-14(11-21)10-20(19-17)16-8-6-15(18)7-9-16/h2-11H,1H3
InChIKey
ARNCWEIEKFVTDM-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-(4-methylphenyl)pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

340.02112 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.02840 170.5
[M+Na]+ 363.01034 183.6
[M-H]- 339.01384 180.9
[M+NH4]+ 358.05494 187.2
[M+K]+ 378.98428 170.7
[M+H-H2O]+ 323.01838 168.3
[M+HCOO]- 385.01932 191.4
[M+CH3COO]- 399.03497 184.6
[M+Na-2H]- 360.99579 174.6
[M]+ 340.02057 190.7
[M]- 340.02167 190.7
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.