CID 72545571

1487460-77-4

Structural Information

Molecular Formula
C17H12F2N2O
SMILES
CC1=CC=CC=C1C2=NN(C=C2C=O)C3=C(C=C(C=C3)F)F
InChI
InChI=1S/C17H12F2N2O/c1-11-4-2-3-5-14(11)17-12(10-22)9-21(20-17)16-7-6-13(18)8-15(16)19/h2-10H,1H3
InChIKey
XOYWBCGUCAECDP-UHFFFAOYSA-N
Compound name
1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.09177 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.09905 165.8
[M+Na]+ 321.08099 177.4
[M-H]- 297.08449 171.6
[M+NH4]+ 316.12559 180.5
[M+K]+ 337.05493 170.8
[M+H-H2O]+ 281.08903 154.8
[M+HCOO]- 343.08997 186.9
[M+CH3COO]- 357.10562 178.0
[M+Na-2H]- 319.06644 167.0
[M]+ 298.09122 165.8
[M]- 298.09232 165.8
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.