CID 9574395

Nsc374998

Structural Information

Molecular Formula
C16H19N7S
SMILES
C/C(=N\NC(=S)N1CCN(CC1)C2=CC=CC=N2)/C3=NC=CC=N3
InChI
InChI=1S/C16H19N7S/c1-13(15-18-7-4-8-19-15)20-21-16(24)23-11-9-22(10-12-23)14-5-2-3-6-17-14/h2-8H,9-12H2,1H3,(H,21,24)/b20-13+
InChIKey
JLEOLHIYYWXFTJ-DEDYPNTBSA-N
Compound name
4-pyridin-2-yl-N-[(E)-1-pyrimidin-2-ylethylideneamino]piperazine-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

341.14227 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.14955 178.4
[M+Na]+ 364.13149 183.1
[M-H]- 340.13499 181.7
[M+NH4]+ 359.17609 184.8
[M+K]+ 380.10543 176.6
[M+H-H2O]+ 324.13953 166.4
[M+HCOO]- 386.14047 189.5
[M+CH3COO]- 400.15612 185.7
[M+Na-2H]- 362.11694 181.8
[M]+ 341.14172 174.1
[M]- 341.14282 174.1
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.