CID 483852

4-adamantan-2-yl-3-(4-methyl(1,2,3-thiadiazol-5-yl))-5-methylthio-1,2,4-triazoline

Structural Information

Molecular Formula
C16H23N5S2
SMILES
CC1=C(SN=N1)C2=NNC(N2C3C4CC5CC(C4)CC3C5)SC
InChI
InChI=1S/C16H23N5S2/c1-8-14(23-20-17-8)15-18-19-16(22-2)21(15)13-11-4-9-3-10(6-11)7-12(13)5-9/h9-13,16,19H,3-7H2,1-2H3
InChIKey
RQXFJRXYBVTVMI-UHFFFAOYSA-N
Compound name
5-[4-(2-adamantyl)-5-methylsulfanyl-1,5-dihydro-1,2,4-triazol-3-yl]-4-methylthiadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

349.1395 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.14678 169.0
[M+Na]+ 372.12872 174.9
[M-H]- 348.13222 163.6
[M+NH4]+ 367.17332 185.7
[M+K]+ 388.10266 171.2
[M+H-H2O]+ 332.13676 164.5
[M+HCOO]- 394.13770 163.3
[M+CH3COO]- 408.15335 175.5
[M+Na-2H]- 370.11417 170.2
[M]+ 349.13895 173.6
[M]- 349.14005 173.6
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.