CID 3830394

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

Structural Information

Molecular Formula
C17H13BrN2O2
SMILES
COC1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)Br)C=O
InChI
InChI=1S/C17H13BrN2O2/c1-22-16-8-6-15(7-9-16)20-10-13(11-21)17(19-20)12-2-4-14(18)5-3-12/h2-11H,1H3
InChIKey
LDHXTVSVOWEVCJ-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)-1-(4-methoxyphenyl)pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

356.01605 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.02333 173.2
[M+Na]+ 379.00527 186.0
[M-H]- 355.00877 183.6
[M+NH4]+ 374.04987 189.2
[M+K]+ 394.97921 173.8
[M+H-H2O]+ 339.01331 170.8
[M+HCOO]- 401.01425 194.2
[M+CH3COO]- 415.02990 187.1
[M+Na-2H]- 376.99072 177.4
[M]+ 356.01550 194.6
[M]- 356.01660 194.6
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