CID 3745727

1212238-62-4

Structural Information

Molecular Formula
C15H19N3OS
SMILES
CC(C1CC2CCC1C2)N3C(=NNC3=S)C4=CC=CO4
InChI
InChI=1S/C15H19N3OS/c1-9(12-8-10-4-5-11(12)7-10)18-14(16-17-15(18)20)13-3-2-6-19-13/h2-3,6,9-12H,4-5,7-8H2,1H3,(H,17,20)
InChIKey
BMFYLIVNFBIFOS-UHFFFAOYSA-N
Compound name
4-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

289.12488 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.13216 167.3
[M+Na]+ 312.11410 177.7
[M-H]- 288.11760 174.7
[M+NH4]+ 307.15870 187.0
[M+K]+ 328.08804 175.5
[M+H-H2O]+ 272.12214 163.1
[M+HCOO]- 334.12308 181.9
[M+CH3COO]- 348.13873 179.6
[M+Na-2H]- 310.09955 161.5
[M]+ 289.12433 170.9
[M]- 289.12543 170.9
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.