CID 392142

Nsc692022

Structural Information

Molecular Formula
C13H14N2OS3
SMILES
CSC1=NN(C(=O)C1=C(SC)SC)C2=CC=CC=C2
InChI
InChI=1S/C13H14N2OS3/c1-17-11-10(13(18-2)19-3)12(16)15(14-11)9-7-5-4-6-8-9/h4-8H,1-3H3
InChIKey
NJEYDNKKBDHAJX-UHFFFAOYSA-N
Compound name
4-[bis(methylsulfanyl)methylidene]-5-methylsulfanyl-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.02682 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.03410 165.6
[M+Na]+ 333.01604 175.6
[M-H]- 309.01954 169.4
[M+NH4]+ 328.06064 180.9
[M+K]+ 348.98998 168.1
[M+H-H2O]+ 293.02408 159.5
[M+HCOO]- 355.02502 170.5
[M+CH3COO]- 369.04067 201.3
[M+Na-2H]- 331.00149 161.5
[M]+ 310.02627 168.0
[M]- 310.02737 168.0
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.