CID 2468232

1-benzyl-3-(4-chlorophenyl)-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C17H13ClN2O
SMILES
C1=CC=C(C=C1)CN2C=C(C(=N2)C3=CC=C(C=C3)Cl)C=O
InChI
InChI=1S/C17H13ClN2O/c18-16-8-6-14(7-9-16)17-15(12-21)11-20(19-17)10-13-4-2-1-3-5-13/h1-9,11-12H,10H2
InChIKey
ZXIUTKHOQURDOG-UHFFFAOYSA-N
Compound name
1-benzyl-3-(4-chlorophenyl)pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.07166 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.07894 167.5
[M+Na]+ 319.06088 177.8
[M-H]- 295.06438 174.8
[M+NH4]+ 314.10548 182.5
[M+K]+ 335.03482 170.6
[M+H-H2O]+ 279.06892 158.0
[M+HCOO]- 341.06986 185.9
[M+CH3COO]- 355.08551 179.6
[M+Na-2H]- 317.04633 170.6
[M]+ 296.07111 170.7
[M]- 296.07221 170.7
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

No patent data available for this compound.