CID 136033484

(4z)-4-[(5-chloro-2-methyl-phenyl)hydrazono]-2-(3,5-dichlorobenzothiophene-2-carbonyl)-5-methyl-pyrazol-3-one

Structural Information

Molecular Formula
C20H13Cl3N4O2S
SMILES
CC1=C(C=C(C=C1)Cl)N=NC2=C(NN(C2=O)C(=O)C3=C(C4=C(S3)C=CC(=C4)Cl)Cl)C
InChI
InChI=1S/C20H13Cl3N4O2S/c1-9-3-4-12(22)8-14(9)24-25-17-10(2)26-27(19(17)28)20(29)18-16(23)13-7-11(21)5-6-15(13)30-18/h3-8,26H,1-2H3
InChIKey
UQNLXYDJUGCUTJ-UHFFFAOYSA-N
Compound name
4-[(5-chloro-2-methylphenyl)diazenyl]-2-(3,5-dichloro-1-benzothiophene-2-carbonyl)-5-methyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

477.98248 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.98976 213.4
[M+Na]+ 500.97170 227.5
[M-H]- 476.97520 223.7
[M+NH4]+ 496.01630 226.5
[M+K]+ 516.94564 219.6
[M+H-H2O]+ 460.97974 206.7
[M+HCOO]- 522.98068 220.2
[M+CH3COO]- 536.99633 223.5
[M+Na-2H]- 498.95715 209.1
[M]+ 477.98193 224.5
[M]- 477.98303 224.5
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.