CID 370535

Nsc643762

Structural Information

Molecular Formula
C14H14N2OS2
SMILES
CC1=NN(C(=O)C1=C2SCCCS2)C3=CC=CC=C3
InChI
InChI=1S/C14H14N2OS2/c1-10-12(14-18-8-5-9-19-14)13(17)16(15-10)11-6-3-2-4-7-11/h2-4,6-7H,5,8-9H2,1H3
InChIKey
GFFBAHGKYOTDCD-UHFFFAOYSA-N
Compound name
4-(1,3-dithian-2-ylidene)-5-methyl-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

290.05475 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.06203 164.1
[M+Na]+ 313.04397 172.7
[M-H]- 289.04747 170.9
[M+NH4]+ 308.08857 179.8
[M+K]+ 329.01791 166.4
[M+H-H2O]+ 273.05201 156.9
[M+HCOO]- 335.05295 173.1
[M+CH3COO]- 349.06860 174.8
[M+Na-2H]- 311.02942 161.0
[M]+ 290.05420 161.7
[M]- 290.05530 161.7
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.