CID 210665

Poli 42

Structural Information

Molecular Formula
C18H21N3OS
SMILES
C1CC2=C(C1)N(N=C2CC(=S)N3CCOCC3)C4=CC=CC=C4
InChI
InChI=1S/C18H21N3OS/c23-18(20-9-11-22-12-10-20)13-16-15-7-4-8-17(15)21(19-16)14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2
InChIKey
TZBRVDSPICCYTM-UHFFFAOYSA-N
Compound name
1-morpholin-4-yl-2-(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)ethanethione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.14053 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.147806 177.0
[M+Na]+ 350.129748 183.5
[M-H]- 326.133254 184.0
[M+NH4]+ 345.174353 190.6
[M+K]+ 366.103688 179.6
[M+H-H2O]+ 310.137790 168.7
[M+HCOO]- 372.138731 187.4
[M+CH3COO]- 386.154381 186.6
[M+Na-2H]- 348.115196 173.4
[M]+ 327.13998142 175.5
[M]- 327.14107858 175.5
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.