CID 6433856

Brn 0834260

Structural Information

Molecular Formula
C20H17ClN2O2
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)/C=C/C(=O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H17ClN2O2/c1-14-18(12-13-19(24)15-8-10-16(21)11-9-15)20(25)23(22(14)2)17-6-4-3-5-7-17/h3-13H,1-2H3/b13-12+
InChIKey
JFNLLQXLDNSOGG-OUKQBFOZSA-N
Compound name
4-[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-1,5-dimethyl-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.09787 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.10515 182.5
[M+Na]+ 375.08709 193.4
[M-H]- 351.09059 190.5
[M+NH4]+ 370.13169 195.7
[M+K]+ 391.06103 185.6
[M+H-H2O]+ 335.09513 173.2
[M+HCOO]- 397.09607 199.5
[M+CH3COO]- 411.11172 212.4
[M+Na-2H]- 373.07254 181.6
[M]+ 352.09732 187.0
[M]- 352.09842 187.0
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.