CID 4961662

2-chloro-1-[3-(furan-2-yl)-5-(thiophen-2-yl)-4,5-dihydro-1h-pyrazol-1-yl]ethan-1-one

Structural Information

Molecular Formula
C13H11ClN2O2S
SMILES
C1C(N(N=C1C2=CC=CO2)C(=O)CCl)C3=CC=CS3
InChI
InChI=1S/C13H11ClN2O2S/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
ZBZGUXCOHGXIRI-UHFFFAOYSA-N
Compound name
2-chloro-1-[5-(furan-2-yl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
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]+ 295.030256 166.6
[M+Na]+ 317.012198 178.2
[M-H]- 293.015704 176.6
[M+NH4]+ 312.056803 185.1
[M+K]+ 332.986138 175.2
[M+H-H2O]+ 277.020240 160.8
[M+HCOO]- 339.021181 181.9
[M+CH3COO]- 353.036831 180.1
[M+Na-2H]- 314.997646 163.4
[M]+ 294.02243142 173.7
[M]- 294.02352858 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.