CID 9554716

Nsc363952

Structural Information

Molecular Formula
C21H22N6S
SMILES
C/C(=N\NC(=S)N1CCN(CC1)C2=CC=CC=N2)/C3=CC=CC4=C3N=CC=C4
InChI
InChI=1S/C21H22N6S/c1-16(18-8-4-6-17-7-5-11-23-20(17)18)24-25-21(28)27-14-12-26(13-15-27)19-9-2-3-10-22-19/h2-11H,12-15H2,1H3,(H,25,28)/b24-16+
InChIKey
NGNGDVSSBXKDOU-LFVJCYFKSA-N
Compound name
4-pyridin-2-yl-N-[(E)-1-quinolin-8-ylethylideneamino]piperazine-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

390.16266 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.16994 190.2
[M+Na]+ 413.15188 194.7
[M-H]- 389.15538 195.1
[M+NH4]+ 408.19648 196.8
[M+K]+ 429.12582 187.1
[M+H-H2O]+ 373.15992 178.0
[M+HCOO]- 435.16086 200.7
[M+CH3COO]- 449.17651 196.9
[M+Na-2H]- 411.13733 193.9
[M]+ 390.16211 186.3
[M]- 390.16321 186.3
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.