CID 136033482

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

Structural Information

Molecular Formula
C19H11Cl2FN4O2S
SMILES
CC1=C(C(=O)N(N1)C(=O)C2=C(C3=C(S2)C=CC(=C3)Cl)Cl)N=NC4=CC=C(C=C4)F
InChI
InChI=1S/C19H11Cl2FN4O2S/c1-9-16(24-23-12-5-3-11(22)4-6-12)18(27)26(25-9)19(28)17-15(21)13-8-10(20)2-7-14(13)29-17/h2-8,25H,1H3
InChIKey
AJIVQQSAVIHSLN-UHFFFAOYSA-N
Compound name
2-(3,5-dichloro-1-benzothiophene-2-carbonyl)-4-[(4-fluorophenyl)diazenyl]-5-methyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

447.99637 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.00365 203.2
[M+Na]+ 470.98559 217.5
[M-H]- 446.98909 213.5
[M+NH4]+ 466.03019 217.2
[M+K]+ 486.95953 209.3
[M+H-H2O]+ 430.99363 195.2
[M+HCOO]- 492.99457 215.0
[M+CH3COO]- 507.01022 214.3
[M+Na-2H]- 468.97104 200.7
[M]+ 447.99582 212.8
[M]- 447.99692 212.8
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.