CID 9579567

Chembl112791

Structural Information

Molecular Formula
C13H19N5S
SMILES
C/C(=N\NC(=S)N1CCCCCC1)/C2=NC=NC=C2
InChI
InChI=1S/C13H19N5S/c1-11(12-6-7-14-10-15-12)16-17-13(19)18-8-4-2-3-5-9-18/h6-7,10H,2-5,8-9H2,1H3,(H,17,19)/b16-11+
InChIKey
PQSAZDRXJQKRLZ-LFIBNONCSA-N
Compound name
N-[(E)-1-pyrimidin-4-ylethylideneamino]azepane-1-carbothioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

277.1361 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.14338 164.1
[M+Na]+ 300.12532 166.0
[M-H]- 276.12882 167.9
[M+NH4]+ 295.16992 175.1
[M+K]+ 316.09926 167.3
[M+H-H2O]+ 260.13336 152.9
[M+HCOO]- 322.13430 176.9
[M+CH3COO]- 336.14995 172.3
[M+Na-2H]- 298.11077 165.6
[M]+ 277.13555 156.9
[M]- 277.13665 156.9
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.