CID 135541402

1h-pyrazol-5-ol, 4-[(e)-(4-chlorophenyl)(2-propynylimino)methyl]-3-methyl-1-phenyl-

Structural Information

Molecular Formula
C20H16ClN3O
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)C(=NCC#C)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C20H16ClN3O/c1-3-13-22-19(15-9-11-16(21)12-10-15)18-14(2)23-24(20(18)25)17-7-5-4-6-8-17/h1,4-12,23H,13H2,2H3
InChIKey
WNZNFPWLSBRTRT-UHFFFAOYSA-N
Compound name
4-[C-(4-chlorophenyl)-N-prop-2-ynylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.09818 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.10546 187.3
[M+Na]+ 372.08740 198.7
[M-H]- 348.09090 190.9
[M+NH4]+ 367.13200 197.8
[M+K]+ 388.06134 187.9
[M+H-H2O]+ 332.09544 171.1
[M+HCOO]- 394.09638 198.9
[M+CH3COO]- 408.11203 195.4
[M+Na-2H]- 370.07285 185.8
[M]+ 349.09763 182.9
[M]- 349.09873 182.9
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

No patent data available for this compound.