CID 64480

As-triazine, 5-(1-adamantyl)-3-(methylthio)-

Structural Information

Molecular Formula
C14H19N3S
SMILES
CSC1=NC(=CN=N1)C23CC4CC(C2)CC(C4)C3
InChI
InChI=1S/C14H19N3S/c1-18-13-16-12(8-15-17-13)14-5-9-2-10(6-14)4-11(3-9)7-14/h8-11H,2-7H2,1H3
InChIKey
PLGAXNZNSQOSLV-UHFFFAOYSA-N
Compound name
5-(1-adamantyl)-3-methylsulfanyl-1,2,4-triazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

261.12997 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.137246 155.3
[M+Na]+ 284.119188 159.2
[M-H]- 260.122694 149.5
[M+NH4]+ 279.163793 175.5
[M+K]+ 300.093128 155.6
[M+H-H2O]+ 244.127230 146.1
[M+HCOO]- 306.128171 155.6
[M+CH3COO]- 320.143821 162.7
[M+Na-2H]- 282.104636 165.9
[M]+ 261.12942142 157.8
[M]- 261.13051858 157.8
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

patents stripe