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]+ 297.105606 169.4
[M+Na]+ 319.087548 173.2
[M-H]- 295.091054 175.2
[M+NH4]+ 314.132153 183.7
[M+K]+ 335.061488 167.7
[M+H-H2O]+ 279.095590 161.1
[M+HCOO]- 341.096531 187.2
[M+CH3COO]- 355.112181 205.4
[M+Na-2H]- 317.072996 170.6
[M]+ 296.09778142 167.6
[M]- 296.09887858 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.