CID 3008813

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

Structural Information

Molecular Formula
C15H16ClN3S
SMILES
C[C@@H](CNC(=S)NC1=NC=C(C=C1)Cl)C2=CC=CC=C2
InChI
InChI=1S/C15H16ClN3S/c1-11(12-5-3-2-4-6-12)9-18-15(20)19-14-8-7-13(16)10-17-14/h2-8,10-11H,9H2,1H3,(H2,17,18,19,20)/t11-/m0/s1
InChIKey
QVFJWCZTKODUML-NSHDSACASA-N
Compound name
1-(5-chloropyridin-2-yl)-3-[(2R)-2-phenylpropyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

305.07535 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.08263 167.6
[M+Na]+ 328.06457 173.9
[M-H]- 304.06807 172.7
[M+NH4]+ 323.10917 181.9
[M+K]+ 344.03851 167.1
[M+H-H2O]+ 288.07261 160.0
[M+HCOO]- 350.07355 180.9
[M+CH3COO]- 364.08920 205.4
[M+Na-2H]- 326.05002 170.1
[M]+ 305.07480 168.9
[M]- 305.07590 168.9
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.