CID 3002363

Chembl302866

Structural Information

Molecular Formula
C14H20ClN3S
SMILES
C[C@H](C1CCCCC1)NC(=S)NC2=NC=C(C=C2)Cl
InChI
InChI=1S/C14H20ClN3S/c1-10(11-5-3-2-4-6-11)17-14(19)18-13-8-7-12(15)9-16-13/h7-11H,2-6H2,1H3,(H2,16,17,18,19)/t10-/m1/s1
InChIKey
OLDOVNHRYKANBI-SNVBAGLBSA-N
Compound name
1-(5-chloropyridin-2-yl)-3-[(1R)-1-cyclohexylethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

297.10666 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.11394 166.8
[M+Na]+ 320.09588 170.4
[M-H]- 296.09938 170.8
[M+NH4]+ 315.14048 181.1
[M+K]+ 336.06982 164.6
[M+H-H2O]+ 280.10392 159.4
[M+HCOO]- 342.10486 176.1
[M+CH3COO]- 356.12051 203.5
[M+Na-2H]- 318.08133 166.9
[M]+ 297.10611 163.5
[M]- 297.10721 163.5
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.