CID 3431427

799837-78-8

Structural Information

Molecular Formula
C13H11ClN2OS2
SMILES
C1C(N(N=C1C2=CC=CS2)C(=O)CCl)C3=CC=CS3
InChI
InChI=1S/C13H11ClN2OS2/c14-8-13(17)16-10(12-4-2-6-19-12)7-9(15-16)11-3-1-5-18-11/h1-6,10H,7-8H2
InChIKey
OBXJAFXYJIYLRC-UHFFFAOYSA-N
Compound name
2-chloro-1-(3,5-dithiophen-2-yl-3,4-dihydropyrazol-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

310.00012 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.00740 171.0
[M+Na]+ 332.98934 183.7
[M-H]- 308.99284 180.8
[M+NH4]+ 328.03394 191.0
[M+K]+ 348.96328 178.7
[M+H-H2O]+ 292.99738 165.9
[M+HCOO]- 354.99832 182.1
[M+CH3COO]- 369.01397 184.0
[M+Na-2H]- 330.97479 165.5
[M]+ 309.99957 177.7
[M]- 310.00067 177.7
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.