CID 3775241

36640-48-9

Structural Information

Molecular Formula
C16H11ClN2O
SMILES
C1=CC=C(C=C1)C2=NN(C=C2C=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H11ClN2O/c17-14-6-8-15(9-7-14)19-10-13(11-20)16(18-19)12-4-2-1-3-5-12/h1-11H
InChIKey
FFROWSGMCWMYFW-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-3-phenylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

282.056 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.063276 162.9
[M+Na]+ 305.045218 173.7
[M-H]- 281.048724 170.4
[M+NH4]+ 300.089823 178.5
[M+K]+ 321.019158 166.7
[M+H-H2O]+ 265.053260 153.6
[M+HCOO]- 327.054201 181.6
[M+CH3COO]- 341.069851 175.4
[M+Na-2H]- 303.030666 166.6
[M]+ 282.05545142 165.8
[M]- 282.05654858 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

literature stripe

Patent stripe

patents stripe