CID 483850

4-adamantan-2-yl-3-(2,4-dimethyl(1,3-thiazol-5-yl))-5-methylthio-1,2,4-triazoline

Structural Information

Molecular Formula
C18H26N4S2
SMILES
CC1=C(SC(=N1)C)C2=NNC(N2C3C4CC5CC(C4)CC3C5)SC
InChI
InChI=1S/C18H26N4S2/c1-9-16(24-10(2)19-9)17-20-21-18(23-3)22(17)15-13-5-11-4-12(7-13)8-14(15)6-11/h11-15,18,21H,4-8H2,1-3H3
InChIKey
YTLMJNXRUWJYST-UHFFFAOYSA-N
Compound name
5-[4-(2-adamantyl)-5-methylsulfanyl-1,5-dihydro-1,2,4-triazol-3-yl]-2,4-dimethyl-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

362.15988 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 363.16716 176.1
[M+Na]+ 385.14910 181.5
[M-H]- 361.15260 171.7
[M+NH4]+ 380.19370 193.7
[M+K]+ 401.12304 177.4
[M+H-H2O]+ 345.15714 171.9
[M+HCOO]- 407.15808 170.5
[M+CH3COO]- 421.17373 182.5
[M+Na-2H]- 383.13455 176.0
[M]+ 362.15933 181.0
[M]- 362.16043 181.0
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.