CID 146049

Brb-i-28 perchlorate

Structural Information

Molecular Formula
C14H19NS
SMILES
C1C2CN(CC1CSC2)CC3=CC=CC=C3
InChI
InChI=1S/C14H19NS/c1-2-4-12(5-3-1)7-15-8-13-6-14(9-15)11-16-10-13/h1-5,13-14H,6-11H2
InChIKey
GGVNYPLCGOIQCO-UHFFFAOYSA-N
Compound name
7-benzyl-3-thia-7-azabicyclo[3.3.1]nonane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

7
Patents

233.12383 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.13111 150.0
[M+Na]+ 256.11305 154.7
[M-H]- 232.11655 153.3
[M+NH4]+ 251.15765 168.4
[M+K]+ 272.08699 150.3
[M+H-H2O]+ 216.12109 142.6
[M+HCOO]- 278.12203 160.8
[M+CH3COO]- 292.13768 160.4
[M+Na-2H]- 254.09850 153.9
[M]+ 233.12328 146.1
[M]- 233.12438 146.1
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

patents stripe