CID 3002137

1-(5-bromo-2-pyridyl)-3-[2-[(6,6-dimethylnorpinan-2-yl)methoxy]ethyl]thiourea

Structural Information

Molecular Formula
C18H26BrN3OS
SMILES
CC1(C2CCC(C1C2)COCCNC(=S)NC3=NC=C(C=C3)Br)C
InChI
InChI=1S/C18H26BrN3OS/c1-18(2)13-4-3-12(15(18)9-13)11-23-8-7-20-17(24)22-16-6-5-14(19)10-21-16/h5-6,10,12-13,15H,3-4,7-9,11H2,1-2H3,(H2,20,21,22,24)
InChIKey
FRMKUMWTMXQQGS-UHFFFAOYSA-N
Compound name
1-(5-bromo-2-pyridinyl)-3-[2-[(6,6-dimethyl-2-bicyclo[3.1.1]heptanyl)methoxy]ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

411.098 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.10528 182.0
[M+Na]+ 434.08722 186.2
[M-H]- 410.09072 183.2
[M+NH4]+ 429.13182 194.6
[M+K]+ 450.06116 178.2
[M+H-H2O]+ 394.09526 175.6
[M+HCOO]- 456.09620 187.2
[M+CH3COO]- 470.11185 227.5
[M+Na-2H]- 432.07267 189.2
[M]+ 411.09745 211.4
[M]- 411.09855 211.4
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.