CID 3506344

618098-81-0

Structural Information

Molecular Formula
C17H12ClFN2O
SMILES
CC1=CC=C(C=C1)C2=NN(C=C2C=O)C3=CC(=C(C=C3)F)Cl
InChI
InChI=1S/C17H12ClFN2O/c1-11-2-4-12(5-3-11)17-13(10-22)9-21(20-17)14-6-7-16(19)15(18)8-14/h2-10H,1H3
InChIKey
JCTPIZDEKWCZAU-UHFFFAOYSA-N
Compound name
1-(3-chloro-4-fluorophenyl)-3-(4-methylphenyl)pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

314.06223 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.06951 170.0
[M+Na]+ 337.05145 182.2
[M-H]- 313.05495 176.7
[M+NH4]+ 332.09605 184.8
[M+K]+ 353.02539 174.5
[M+H-H2O]+ 297.05949 160.0
[M+HCOO]- 359.06043 187.3
[M+CH3COO]- 373.07608 182.2
[M+Na-2H]- 335.03690 171.1
[M]+ 314.06168 173.1
[M]- 314.06278 173.1
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.