CID 390309

Nsc687601

Structural Information

Molecular Formula
C13H14N2OS2
SMILES
CC1=NN(C(=O)C1=C(SC)SC)C2=CC=CC=C2
InChI
InChI=1S/C13H14N2OS2/c1-9-11(13(17-2)18-3)12(16)15(14-9)10-7-5-4-6-8-10/h4-8H,1-3H3
InChIKey
WXQFUMIOXWCQJV-UHFFFAOYSA-N
Compound name
4-[bis(methylsulfanyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

278.05475 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.06203 160.5
[M+Na]+ 301.04397 170.5
[M-H]- 277.04747 165.1
[M+NH4]+ 296.08857 177.2
[M+K]+ 317.01791 164.7
[M+H-H2O]+ 261.05201 153.9
[M+HCOO]- 323.05295 171.1
[M+CH3COO]- 337.06860 196.8
[M+Na-2H]- 299.02942 157.2
[M]+ 278.05420 163.6
[M]- 278.05530 163.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.