CID 136033466

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

Structural Information

Molecular Formula
C19H11Cl2N5O4S
SMILES
CC1=C(C(=O)N(N1)C(=O)C2=C(C3=C(S2)C=CC(=C3)Cl)Cl)N=NC4=CC(=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C19H11Cl2N5O4S/c1-9-16(23-22-11-3-2-4-12(8-11)26(29)30)18(27)25(24-9)19(28)17-15(21)13-7-10(20)5-6-14(13)31-17/h2-8,24H,1H3
InChIKey
CEGNRNQCUVFZLB-UHFFFAOYSA-N
Compound name
2-(3,5-dichloro-1-benzothiophene-2-carbonyl)-5-methyl-4-[(3-nitrophenyl)diazenyl]-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

474.99088 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.99816 211.5
[M+Na]+ 497.98010 221.2
[M-H]- 473.98360 222.2
[M+NH4]+ 493.02470 222.2
[M+K]+ 513.95404 210.8
[M+H-H2O]+ 457.98814 208.3
[M+HCOO]- 519.98908 224.4
[M+CH3COO]- 534.00473 229.3
[M+Na-2H]- 495.96555 212.4
[M]+ 474.99033 219.1
[M]- 474.99143 219.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

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No patent data available for this compound.