CID 3728641

618098-95-6

Structural Information

Molecular Formula
C17H11Cl2FN2O
SMILES
CC1=CC=C(C=C1)N2C=C(C(=N2)C3=CC(=C(C=C3Cl)Cl)F)C=O
InChI
InChI=1S/C17H11Cl2FN2O/c1-10-2-4-12(5-3-10)22-8-11(9-23)17(21-22)13-6-16(20)15(19)7-14(13)18/h2-9H,1H3
InChIKey
KVQSJYWQFRMBBB-UHFFFAOYSA-N
Compound name
3-(2,4-dichloro-5-fluorophenyl)-1-(4-methylphenyl)pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.02325 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.03053 176.2
[M+Na]+ 371.01247 189.5
[M-H]- 347.01597 182.3
[M+NH4]+ 366.05707 190.4
[M+K]+ 386.98641 180.9
[M+H-H2O]+ 331.02051 166.6
[M+HCOO]- 393.02145 188.2
[M+CH3COO]- 407.03710 187.8
[M+Na-2H]- 368.99792 175.8
[M]+ 348.02270 180.9
[M]- 348.02380 180.9
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.