CID 3076946

(1,3-(1-phenyl)butanedione thiobenzoylhydrazonato)ammino-nickel(ii)

Structural Information

Molecular Formula
C17H16N2OS
SMILES
CC(=CC(=O)C1=CC=CC=C1)NNC(=S)C2=CC=CC=C2
InChI
InChI=1S/C17H16N2OS/c1-13(12-16(20)14-8-4-2-5-9-14)18-19-17(21)15-10-6-3-7-11-15/h2-12,18H,1H3,(H,19,21)
InChIKey
XSJYOAPGXYPUNI-UHFFFAOYSA-N
Compound name
N'-(4-oxo-4-phenylbut-2-en-2-yl)benzenecarbothiohydrazide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.09833 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.10561 169.4
[M+Na]+ 319.08755 173.2
[M-H]- 295.09105 175.2
[M+NH4]+ 314.13215 183.7
[M+K]+ 335.06149 167.7
[M+H-H2O]+ 279.09559 161.1
[M+HCOO]- 341.09653 187.2
[M+CH3COO]- 355.11218 205.4
[M+Na-2H]- 317.07300 170.6
[M]+ 296.09778 167.6
[M]- 296.09888 167.6
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.