CID 3003540

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

Structural Information

Molecular Formula
C18H16BrN3S
SMILES
C[C@H](C1=CC=CC2=CC=CC=C21)NC(=S)NC3=NC=C(C=C3)Br
InChI
InChI=1S/C18H16BrN3S/c1-12(15-8-4-6-13-5-2-3-7-16(13)15)21-18(23)22-17-10-9-14(19)11-20-17/h2-12H,1H3,(H2,20,21,22,23)/t12-/m1/s1
InChIKey
GIIOOUZUBOEIHO-GFCCVEGCSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

385.02484 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.03212 171.5
[M+Na]+ 408.01406 180.8
[M-H]- 384.01756 179.6
[M+NH4]+ 403.05866 186.6
[M+K]+ 423.98800 166.6
[M+H-H2O]+ 368.02210 169.3
[M+HCOO]- 430.02304 186.1
[M+CH3COO]- 444.03869 183.3
[M+Na-2H]- 405.99951 177.5
[M]+ 385.02429 189.6
[M]- 385.02539 189.6
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.