CID 792340

3-(4-methoxyphenyl)-1-phenyl-1h-pyrazole-4-carbaldehyde

Structural Information

Molecular Formula
C17H14N2O2
SMILES
COC1=CC=C(C=C1)C2=NN(C=C2C=O)C3=CC=CC=C3
InChI
InChI=1S/C17H14N2O2/c1-21-16-9-7-13(8-10-16)17-14(12-20)11-19(18-17)15-5-3-2-4-6-15/h2-12H,1H3
InChIKey
KGEVSOCXYXEMSM-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-1-phenylpyrazole-4-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

7
Patents

278.10553 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.112806 163.1
[M+Na]+ 301.094748 172.6
[M-H]- 277.098254 170.9
[M+NH4]+ 296.139353 178.0
[M+K]+ 317.068688 167.6
[M+H-H2O]+ 261.102790 153.4
[M+HCOO]- 323.103731 186.5
[M+CH3COO]- 337.119381 175.6
[M+Na-2H]- 299.080196 167.0
[M]+ 278.10498142 165.6
[M]- 278.10607858 165.6
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