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]+ 331.03993 174.3
[M+Na]+ 353.02187 186.6
[M-H]- 329.02537 181.4
[M+NH4]+ 348.06647 188.9
[M+K]+ 368.99581 178.4
[M+H-H2O]+ 313.02991 165.3
[M+HCOO]- 375.03085 187.3
[M+CH3COO]- 389.04650 186.1
[M+Na-2H]- 351.00732 175.0
[M]+ 330.03210 179.4
[M]- 330.03320 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.