CID 3002360

Chembl432526

Structural Information

Molecular Formula
C14H14BrN3S
SMILES
C[C@H](C1=CC=CC=C1)NC(=S)NC2=NC=C(C=C2)Br
InChI
InChI=1S/C14H14BrN3S/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
WMEZMEPKDSDHFN-SNVBAGLBSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[(1R)-1-phenylethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

335.0092 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.01648 158.6
[M+Na]+ 357.99842 167.7
[M-H]- 334.00192 166.2
[M+NH4]+ 353.04302 174.7
[M+K]+ 373.97236 154.0
[M+H-H2O]+ 318.00646 156.4
[M+HCOO]- 380.00740 174.6
[M+CH3COO]- 394.02305 207.5
[M+Na-2H]- 355.98387 163.8
[M]+ 335.00865 176.1
[M]- 335.00975 176.1
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.