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]+ 262.13725 155.3
[M+Na]+ 284.11919 159.2
[M-H]- 260.12269 149.5
[M+NH4]+ 279.16379 175.5
[M+K]+ 300.09313 155.6
[M+H-H2O]+ 244.12723 146.1
[M+HCOO]- 306.12817 155.6
[M+CH3COO]- 320.14382 162.7
[M+Na-2H]- 282.10464 165.9
[M]+ 261.12942 157.8
[M]- 261.13052 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