CID 217175

38221-47-5

Structural Information

Molecular Formula
C13H18N4OS2
SMILES
CN1CCN(CC1)C(=S)SCNC(=O)C2=CN=CC=C2
InChI
InChI=1S/C13H18N4OS2/c1-16-5-7-17(8-6-16)13(19)20-10-15-12(18)11-3-2-4-14-9-11/h2-4,9H,5-8,10H2,1H3,(H,15,18)
InChIKey
WSTPMFPQCWWTMG-UHFFFAOYSA-N
Compound name
(pyridine-3-carbonylamino)methyl 4-methylpiperazine-1-carbodithioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.0922 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.09948 167.1
[M+Na]+ 333.08142 171.9
[M-H]- 309.08492 168.3
[M+NH4]+ 328.12602 177.9
[M+K]+ 349.05536 166.0
[M+H-H2O]+ 293.08946 158.5
[M+HCOO]- 355.09040 172.7
[M+CH3COO]- 369.10605 202.4
[M+Na-2H]- 331.06687 166.2
[M]+ 310.09165 164.5
[M]- 310.09275 164.5
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.