CID 376057

Nsc656456

Structural Information

Molecular Formula
C22H27N3O2S
SMILES
C1CCC(CC1)N(C(=O)C2=CC=CO2)C(=S)N3CCN(CC3)C4=CC=CC=C4
InChI
InChI=1S/C22H27N3O2S/c26-21(20-12-7-17-27-20)25(19-10-5-2-6-11-19)22(28)24-15-13-23(14-16-24)18-8-3-1-4-9-18/h1,3-4,7-9,12,17,19H,2,5-6,10-11,13-16H2
InChIKey
TYCVNLNDDLHWIJ-UHFFFAOYSA-N
Compound name
N-cyclohexyl-N-(4-phenylpiperazine-1-carbothioyl)furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.1824 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.18968 195.0
[M+Na]+ 420.17162 195.5
[M-H]- 396.17512 204.8
[M+NH4]+ 415.21622 203.1
[M+K]+ 436.14556 192.5
[M+H-H2O]+ 380.17966 184.5
[M+HCOO]- 442.18060 203.8
[M+CH3COO]- 456.19625 201.8
[M+Na-2H]- 418.15707 190.4
[M]+ 397.18185 189.0
[M]- 397.18295 189.0
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.