CID 370532

Nsc643759

Structural Information

Molecular Formula
C15H18N2OS2
SMILES
CCSC(=C1C(=NN(C1=O)C2=CC=CC=C2)C)SCC
InChI
InChI=1S/C15H18N2OS2/c1-4-19-15(20-5-2)13-11(3)16-17(14(13)18)12-9-7-6-8-10-12/h6-10H,4-5H2,1-3H3
InChIKey
GVCWTWODXXCPHT-UHFFFAOYSA-N
Compound name
4-[bis(ethylsulfanyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.08606 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.09334 168.8
[M+Na]+ 329.07528 177.9
[M-H]- 305.07878 173.0
[M+NH4]+ 324.11988 184.3
[M+K]+ 345.04922 171.7
[M+H-H2O]+ 289.08332 161.8
[M+HCOO]- 351.08426 178.8
[M+CH3COO]- 365.09991 202.6
[M+Na-2H]- 327.06073 164.6
[M]+ 306.08551 172.5
[M]- 306.08661 172.5
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.