CID 135541401

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

Structural Information

Molecular Formula
C20H18ClN3O
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)C(=NC3CC3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C20H18ClN3O/c1-13-18(20(25)24(23-13)17-5-3-2-4-6-17)19(22-16-11-12-16)14-7-9-15(21)10-8-14/h2-10,16,23H,11-12H2,1H3
InChIKey
KKQKVQMYWHSIAH-UHFFFAOYSA-N
Compound name
4-[C-(4-chlorophenyl)-N-cyclopropylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.11383 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.12111 180.4
[M+Na]+ 374.10305 190.8
[M-H]- 350.10655 190.9
[M+NH4]+ 369.14765 188.3
[M+K]+ 390.07699 182.1
[M+H-H2O]+ 334.11109 171.1
[M+HCOO]- 396.11203 198.9
[M+CH3COO]- 410.12768 190.9
[M+Na-2H]- 372.08850 181.1
[M]+ 351.11328 183.9
[M]- 351.11438 183.9
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.