PubChemLite - 1-{[4-adamantanyl-3-(2,4-dimethyl(1,3-thiazol-5-yl))(1,2,4-triazolin-5-ylthio)]methyl}-4-methoxybenzene (C25H32N4OS2)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=N1)C)C2=NNC(N2C34CC5CC(C3)CC(C5)C4)SCC6=CC=C(C=C6)OC

InChI

InChI=1S/C25H32N4OS2/c1-15-22(32-16(2)26-15)23-27-28-24(31-14-17-4-6-21(30-3)7-5-17)29(23)25-11-18-8-19(12-25)10-20(9-18)13-25/h4-7,18-20,24,28H,8-14H2,1-3H3

InChIKey

VVBFACQSGUVBTJ-UHFFFAOYSA-N

Compound name

5-[4-(1-adamantyl)-5-[(4-methoxyphenyl)methylsulfanyl]-1,5-dihydro-1,2,4-triazol-3-yl]-2,4-dimethyl-1,3-thiazole

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	469.20903	195.4
[M+Na]+	491.19097	199.6
[M-H]-	467.19447	193.2
[M+NH4]+	486.23557	209.9
[M+K]+	507.16491	194.6
[M+H-H2O]+	451.19901	188.8
[M+HCOO]-	513.19995	189.4
[M+CH3COO]-	527.21560	200.1
[M+Na-2H]-	489.17642	196.6
[M]+	468.20120	201.5
[M]-	468.20230	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.20903

195.4

[M+Na]+

491.19097

199.6

[M-H]-

467.19447

193.2

[M+NH4]+

486.23557

209.9

[M+K]+

507.16491

194.6

[M+H-H2O]+

451.19901

188.8

[M+HCOO]-

513.19995

189.4

[M+CH3COO]-

527.21560

200.1

[M+Na-2H]-

489.17642

196.6

[M]+

468.20120

201.5

[M]-

468.20230

201.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1-{[4-adamantanyl-3-(2,4-dimethyl(1,3-thiazol-5-yl))(1,2,4-triazolin-5-ylthio)]methyl}-4-methoxybenzene

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe