CID 3008811

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

Structural Information

Molecular Formula
C15H16BrN3S
SMILES
C[C@@H](CNC(=S)NC1=NC=C(C=C1)Br)C2=CC=CC=C2
InChI
InChI=1S/C15H16BrN3S/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
GJOMCZTWZNSOKT-NSHDSACASA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[(2R)-2-phenylpropyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

349.02484 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.03212 162.9
[M+Na]+ 372.01406 171.6
[M-H]- 348.01756 170.3
[M+NH4]+ 367.05866 178.4
[M+K]+ 387.98800 157.6
[M+H-H2O]+ 332.02210 160.5
[M+HCOO]- 394.02304 178.6
[M+CH3COO]- 408.03869 210.3
[M+Na-2H]- 369.99951 167.6
[M]+ 349.02429 180.7
[M]- 349.02539 180.7
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.