CID 9579566

Chembl323234

Structural Information

Molecular Formula
C12H17N5S
SMILES
C/C(=N\NC(=S)N1CCCCC1)/C2=NC=NC=C2
InChI
InChI=1S/C12H17N5S/c1-10(11-5-6-13-9-14-11)15-16-12(18)17-7-3-2-4-8-17/h5-6,9H,2-4,7-8H2,1H3,(H,16,18)/b15-10+
InChIKey
TWTBMAQCGYQFEW-XNTDXEJSSA-N
Compound name
N-[(E)-1-pyrimidin-4-ylethylideneamino]piperidine-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

263.12045 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.12773 159.4
[M+Na]+ 286.10967 163.3
[M-H]- 262.11317 162.2
[M+NH4]+ 281.15427 172.0
[M+K]+ 302.08361 159.5
[M+H-H2O]+ 246.11771 149.5
[M+HCOO]- 308.11865 173.1
[M+CH3COO]- 322.13430 199.3
[M+Na-2H]- 284.09512 162.2
[M]+ 263.11990 154.9
[M]- 263.12100 154.9
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

No patent data available for this compound.