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[c]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]+ 328.14781 177.0
[M+Na]+ 350.12975 183.5
[M-H]- 326.13325 184.0
[M+NH4]+ 345.17435 190.6
[M+K]+ 366.10369 179.6
[M+H-H2O]+ 310.13779 168.7
[M+HCOO]- 372.13873 187.4
[M+CH3COO]- 386.15438 186.6
[M+Na-2H]- 348.11520 173.4
[M]+ 327.13998 175.5
[M]- 327.14108 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.