CID 3817742

618098-96-7

Structural Information

Molecular Formula
C17H12Cl2N2O
SMILES
CC1=CC=C(C=C1)N2C=C(C(=N2)C3=C(C=C(C=C3)Cl)Cl)C=O
InChI
InChI=1S/C17H12Cl2N2O/c1-11-2-5-14(6-3-11)21-9-12(10-22)17(20-21)15-7-4-13(18)8-16(15)19/h2-10H,1H3
InChIKey
NSBRQFHRAZGPPU-UHFFFAOYSA-N
Compound name
3-(2,4-dichlorophenyl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.03265 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.039926 174.3
[M+Na]+ 353.021868 186.6
[M-H]- 329.025374 181.4
[M+NH4]+ 348.066473 188.9
[M+K]+ 368.995808 178.4
[M+H-H2O]+ 313.029910 165.3
[M+HCOO]- 375.030851 187.3
[M+CH3COO]- 389.046501 186.1
[M+Na-2H]- 351.007316 175.0
[M]+ 330.03210142 179.4
[M]- 330.03319858 179.4
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.