CID 9554702

Nsc335787

Structural Information

Molecular Formula
C18H22N6S
SMILES
CC1=NC(=CC=C1)/C(=N/NC(=S)N2CCN(CC2)C3=CC=CC=N3)/C
InChI
InChI=1S/C18H22N6S/c1-14-6-5-7-16(20-14)15(2)21-22-18(25)24-12-10-23(11-13-24)17-8-3-4-9-19-17/h3-9H,10-13H2,1-2H3,(H,22,25)/b21-15+
InChIKey
JIBKQOYQTHHUSH-RCCKNPSSSA-N
Compound name
N-[(E)-1-(6-methylpyridin-2-yl)ethylideneamino]-4-pyridin-2-ylpiperazine-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

354.16266 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.16994 183.9
[M+Na]+ 377.15188 188.5
[M-H]- 353.15538 188.5
[M+NH4]+ 372.19648 191.4
[M+K]+ 393.12582 181.9
[M+H-H2O]+ 337.15992 172.2
[M+HCOO]- 399.16086 195.7
[M+CH3COO]- 413.17651 191.4
[M+Na-2H]- 375.13733 185.4
[M]+ 354.16211 180.2
[M]- 354.16321 180.2
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.