CID 3162837

790725-77-8

Structural Information

Molecular Formula
C13H11ClN2O2S
SMILES
C1C(N(N=C1C2=CC=CS2)C(=O)CCl)C3=CC=CO3
InChI
InChI=1S/C13H11ClN2O2S/c14-8-13(17)16-10(11-3-1-5-18-11)7-9(15-16)12-4-2-6-19-12/h1-6,10H,7-8H2
InChIKey
STUMPUWOJMTVDV-UHFFFAOYSA-N
Compound name
2-chloro-1-[3-(furan-2-yl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

294.02298 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.03026 166.6
[M+Na]+ 317.01220 178.2
[M-H]- 293.01570 176.6
[M+NH4]+ 312.05680 185.1
[M+K]+ 332.98614 175.2
[M+H-H2O]+ 277.02024 160.8
[M+HCOO]- 339.02118 181.9
[M+CH3COO]- 353.03683 180.1
[M+Na-2H]- 314.99765 163.4
[M]+ 294.02243 173.7
[M]- 294.02353 173.7
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.