CID 136033473

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

Structural Information

Molecular Formula
C21H16Cl2N4O2S
SMILES
CC1=CC(=C(C=C1)N=NC2=C(NN(C2=O)C(=O)C3=C(C4=C(S3)C=CC(=C4)Cl)Cl)C)C
InChI
InChI=1S/C21H16Cl2N4O2S/c1-10-4-6-15(11(2)8-10)24-25-18-12(3)26-27(20(18)28)21(29)19-17(23)14-9-13(22)5-7-16(14)30-19/h4-9,26H,1-3H3
InChIKey
DNKZAMFBSVJYOU-UHFFFAOYSA-N
Compound name
2-(3,5-dichloro-1-benzothiophene-2-carbonyl)-4-[(2,4-dimethylphenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.0371 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.04438 211.2
[M+Na]+ 481.02632 225.3
[M-H]- 457.02982 222.8
[M+NH4]+ 476.07092 225.1
[M+K]+ 497.00026 217.2
[M+H-H2O]+ 441.03436 204.1
[M+HCOO]- 503.03530 223.2
[M+CH3COO]- 517.05095 222.2
[M+Na-2H]- 479.01177 207.5
[M]+ 458.03655 222.6
[M]- 458.03765 222.6
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.