CID 49853203

1914971-16-6

Structural Information

Molecular Formula
C17H21N5S
SMILES
CC1=CC(=NC(=C1)NC(=S)N2CCN(CC2)C3=CC=NC=C3)C
InChI
InChI=1S/C17H21N5S/c1-13-11-14(2)19-16(12-13)20-17(23)22-9-7-21(8-10-22)15-3-5-18-6-4-15/h3-6,11-12H,7-10H2,1-2H3,(H,19,20,23)
InChIKey
ITLPIAAGIQAGRA-UHFFFAOYSA-N
Compound name
N-(4,6-dimethyl-2-pyridinyl)-4-pyridin-4-ylpiperazine-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

4
Patents

327.15176 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.159036 178.2
[M+Na]+ 350.140978 184.6
[M-H]- 326.144484 181.9
[M+NH4]+ 345.185583 186.8
[M+K]+ 366.114918 177.5
[M+H-H2O]+ 310.149020 167.2
[M+HCOO]- 372.149961 188.6
[M+CH3COO]- 386.165611 186.3
[M+Na-2H]- 348.126426 178.9
[M]+ 327.15121142 174.7
[M]- 327.15230858 174.7
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

patents stripe