CID 390310

Nsc687602

Structural Information

Molecular Formula
C7H10N2OS2
SMILES
CC1=NNC(=O)C1=C(SC)SC
InChI
InChI=1S/C7H10N2OS2/c1-4-5(6(10)9-8-4)7(11-2)12-3/h1-3H3,(H,9,10)
InChIKey
ZUDDHZHYVDECAY-UHFFFAOYSA-N
Compound name
4-[bis(methylsulfanyl)methylidene]-3-methyl-1H-pyrazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.02345 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.03073 140.9
[M+Na]+ 225.01267 150.4
[M-H]- 201.01617 141.0
[M+NH4]+ 220.05727 159.8
[M+K]+ 240.98661 145.9
[M+H-H2O]+ 185.02071 135.5
[M+HCOO]- 247.02165 150.0
[M+CH3COO]- 261.03730 180.0
[M+Na-2H]- 222.99812 137.9
[M]+ 202.02290 141.9
[M]- 202.02400 141.9
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.