CID 3706897

618098-47-8

Structural Information

Molecular Formula
C17H13ClN2O
SMILES
CC1=CC=C(C=C1)C2=NN(C=C2C=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C17H13ClN2O/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
FIWLCOSLORLJPZ-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-(4-methylphenyl)pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

296.07166 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.07894 167.5
[M+Na]+ 319.06088 178.8
[M-H]- 295.06438 175.3
[M+NH4]+ 314.10548 182.9
[M+K]+ 335.03482 171.6
[M+H-H2O]+ 279.06892 158.3
[M+HCOO]- 341.06986 185.9
[M+CH3COO]- 355.08551 180.0
[M+Na-2H]- 317.04633 170.0
[M]+ 296.07111 171.1
[M]- 296.07221 171.1
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.