CID 5908675

Nsc652199

Structural Information

Molecular Formula
C21H18N2O2
SMILES
CC\1=NN(C(=O)/C1=C\C=C\C2=CC=CC=C2)C(=O)CC3=CC=CC=C3
InChI
InChI=1S/C21H18N2O2/c1-16-19(14-8-13-17-9-4-2-5-10-17)21(25)23(22-16)20(24)15-18-11-6-3-7-12-18/h2-14H,15H2,1H3/b13-8+,19-14-
InChIKey
ZCLSHQBPZSFVRO-ILPOUQNUSA-N
Compound name
(4Z)-5-methyl-2-(2-phenylacetyl)-4-[(E)-3-phenylprop-2-enylidene]pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.13684 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.14412 180.4
[M+Na]+ 353.12606 187.8
[M-H]- 329.12956 187.4
[M+NH4]+ 348.17066 192.9
[M+K]+ 369.10000 180.9
[M+H-H2O]+ 313.13410 170.3
[M+HCOO]- 375.13504 200.6
[M+CH3COO]- 389.15069 207.6
[M+Na-2H]- 351.11151 180.0
[M]+ 330.13629 179.9
[M]- 330.13739 179.9
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.