CID 370534

Nsc643761

Structural Information

Molecular Formula
C13H12N2OS2
SMILES
CC1=NN(C(=O)C1=C2SCCS2)C3=CC=CC=C3
InChI
InChI=1S/C13H12N2OS2/c1-9-11(13-17-7-8-18-13)12(16)15(14-9)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKey
UXLPBHIVTDXRPX-UHFFFAOYSA-N
Compound name
4-(1,3-dithiolan-2-ylidene)-5-methyl-2-phenylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

13
Patents

276.0391 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.04638 161.9
[M+Na]+ 299.02832 172.4
[M-H]- 275.03182 170.0
[M+NH4]+ 294.07292 180.4
[M+K]+ 315.00226 167.0
[M+H-H2O]+ 259.03636 155.9
[M+HCOO]- 321.03730 173.7
[M+CH3COO]- 335.05295 174.0
[M+Na-2H]- 297.01377 157.3
[M]+ 276.03855 161.9
[M]- 276.03965 161.9
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

patents stripe