CID 136033485

(4z)-2-(3,5-dichlorobenzothiophene-2-carbonyl)-5-methyl-4-[(2,4,6-tribromophenyl)hydrazono]pyrazol-3-one

Structural Information

Molecular Formula
C19H9Br3Cl2N4O2S
SMILES
CC1=C(C(=O)N(N1)C(=O)C2=C(C3=C(S2)C=CC(=C3)Cl)Cl)N=NC4=C(C=C(C=C4Br)Br)Br
InChI
InChI=1S/C19H9Br3Cl2N4O2S/c1-7-15(25-26-16-11(21)4-8(20)5-12(16)22)18(29)28(27-7)19(30)17-14(24)10-6-9(23)2-3-13(10)31-17/h2-6,27H,1H3
InChIKey
ZFABSOAFHVTEDJ-UHFFFAOYSA-N
Compound name
2-(3,5-dichloro-1-benzothiophene-2-carbonyl)-5-methyl-4-[(2,4,6-tribromophenyl)diazenyl]-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

663.73737 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.74465 180.3
[M+Na]+ 686.72659 191.6
[M-H]- 662.73009 190.2
[M+NH4]+ 681.77119 191.4
[M+K]+ 702.70053 175.7
[M+H-H2O]+ 646.73463 194.5
[M+HCOO]- 708.73557 184.3
[M+CH3COO]- 722.75122 190.2
[M+Na-2H]- 684.71204 181.0
[M]+ 663.73682 225.4
[M]- 663.73792 225.4
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.