CID 3005418

Nsc698958

Structural Information

Molecular Formula
C16H20BrN3S
SMILES
C1C2CC3CC1CC(C2)(C3)NC(=S)NC4=NC=C(C=C4)Br
InChI
InChI=1S/C16H20BrN3S/c17-13-1-2-14(18-9-13)19-15(21)20-16-6-10-3-11(7-16)5-12(4-10)8-16/h1-2,9-12H,3-8H2,(H2,18,19,20,21)
InChIKey
VRVPUNSAENPECC-UHFFFAOYSA-N
Compound name
1-(1-adamantyl)-3-(5-bromopyridin-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.05612 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.06340 162.3
[M+Na]+ 388.04534 166.5
[M-H]- 364.04884 161.1
[M+NH4]+ 383.08994 183.6
[M+K]+ 404.01928 155.8
[M+H-H2O]+ 348.05338 161.4
[M+HCOO]- 410.05432 164.1
[M+CH3COO]- 424.06997 170.9
[M+Na-2H]- 386.03079 174.4
[M]+ 365.05557 180.0
[M]- 365.05667 180.0
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.