CID 3008849

1-(5-chloro-2-pyridyl)-3-[(2r)-2-cyclohexylpropyl]thiourea

Structural Information

Molecular Formula
C15H22ClN3S
SMILES
C[C@@H](CNC(=S)NC1=NC=C(C=C1)Cl)C2CCCCC2
InChI
InChI=1S/C15H22ClN3S/c1-11(12-5-3-2-4-6-12)9-18-15(20)19-14-8-7-13(16)10-17-14/h7-8,10-12H,2-6,9H2,1H3,(H2,17,18,19,20)/t11-/m0/s1
InChIKey
OTUIJAKPDAEMNE-NSHDSACASA-N
Compound name
1-(5-chloro-2-pyridinyl)-3-[(2R)-2-cyclohexylpropyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

311.12228 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.12956 171.1
[M+Na]+ 334.11150 174.2
[M-H]- 310.11500 174.8
[M+NH4]+ 329.15610 184.8
[M+K]+ 350.08544 168.2
[M+H-H2O]+ 294.11954 163.4
[M+HCOO]- 356.12048 180.0
[M+CH3COO]- 370.13613 206.5
[M+Na-2H]- 332.09695 170.6
[M]+ 311.12173 168.0
[M]- 311.12283 168.0
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.