CID 6445188

Brn 0825091

Structural Information

Molecular Formula
C19H15ClN2O2
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)/C=C/C(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H15ClN2O2/c1-13-17(11-12-18(23)14-7-9-15(20)10-8-14)19(24)22(21-13)16-5-3-2-4-6-16/h2-12,21H,1H3/b12-11+
InChIKey
LZZFOHNKYCXKMF-VAWYXSNFSA-N
Compound name
4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.0822 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.08948 178.4
[M+Na]+ 361.07142 188.5
[M-H]- 337.07492 184.8
[M+NH4]+ 356.11602 191.2
[M+K]+ 377.04536 180.0
[M+H-H2O]+ 321.07946 169.4
[M+HCOO]- 383.08040 194.3
[M+CH3COO]- 397.09605 189.2
[M+Na-2H]- 359.05687 178.4
[M]+ 338.08165 180.3
[M]- 338.08275 180.3
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.