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-chloro-2-pyridinyl)-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]+ 292.066976 163.3
[M+Na]+ 314.048918 170.0
[M-H]- 290.052424 168.5
[M+NH4]+ 309.093523 178.1
[M+K]+ 330.022858 163.5
[M+H-H2O]+ 274.056960 155.9
[M+HCOO]- 336.057901 176.9
[M+CH3COO]- 350.073551 202.5
[M+Na-2H]- 312.034366 166.2
[M]+ 291.05915142 164.2
[M]- 291.06024858 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.