CID 3002361

Chembl292339

Structural Information

Molecular Formula
C14H14ClN3S
SMILES
C[C@H](C1=CC=CC=C1)NC(=S)NC2=NC=C(C=C2)Cl
InChI
InChI=1S/C14H14ClN3S/c1-10(11-5-3-2-4-6-11)17-14(19)18-13-8-7-12(15)9-16-13/h2-10H,1H3,(H2,16,17,18,19)/t10-/m1/s1
InChIKey
LLSDBNJTMJQXIR-SNVBAGLBSA-N
Compound name
1-(5-chloropyridin-2-yl)-3-[(1R)-1-phenylethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

291.0597 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.06698 163.3
[M+Na]+ 314.04892 170.0
[M-H]- 290.05242 168.5
[M+NH4]+ 309.09352 178.1
[M+K]+ 330.02286 163.5
[M+H-H2O]+ 274.05696 155.9
[M+HCOO]- 336.05790 176.9
[M+CH3COO]- 350.07355 202.5
[M+Na-2H]- 312.03437 166.2
[M]+ 291.05915 164.2
[M]- 291.06025 164.2
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.