CID 3809249

618098-44-5

Structural Information

Molecular Formula
C17H13BrN2O
SMILES
CC1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)Br)C=O
InChI
InChI=1S/C17H13BrN2O/c1-12-2-8-16(9-3-12)20-10-14(11-21)17(19-20)13-4-6-15(18)7-5-13/h2-11H,1H3
InChIKey
IHLZZRYJEZNCKC-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
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 173.4
[M+Na]+ 363.01034 180.0
[M+NH4]+ 358.05494 178.0
[M+K]+ 378.98428 179.0
[M-H]- 339.01384 176.9
[M+Na-2H]- 360.99579 179.7
[M]+ 340.02057 174.3
[M]- 340.02167 174.3
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