CID 3002107

Hi-504

Structural Information

Molecular Formula
C17H22BrN3S
SMILES
C1C2CC3CC1CC(C2)(C3)CNC(=S)NC4=NC=C(C=C4)Br
InChI
InChI=1S/C17H22BrN3S/c18-14-1-2-15(19-9-14)21-16(22)20-10-17-6-11-3-12(7-17)5-13(4-11)8-17/h1-2,9,11-13H,3-8,10H2,(H2,19,20,21,22)
InChIKey
URSGBORVHAHPDI-UHFFFAOYSA-N
Compound name
1-(1-adamantylmethyl)-3-(5-bromopyridin-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

379.07178 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 380.07906 166.5
[M+Na]+ 402.06100 170.2
[M-H]- 378.06450 165.0
[M+NH4]+ 397.10560 187.2
[M+K]+ 418.03494 159.3
[M+H-H2O]+ 362.06904 165.4
[M+HCOO]- 424.06998 167.9
[M+CH3COO]- 438.08563 174.7
[M+Na-2H]- 400.04645 178.0
[M]+ 379.07123 184.4
[M]- 379.07233 184.4
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.