PubChemLite - 4-adamantan-4-yl-3-(2,4-dimethyl(1,3-thiazol-5-yl))-5-{[(4-methoxyphenyl)methyl]sulfonyl}-1,2,4-triazoline (C25H32N4O3S2)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=N1)C)C2=NNC(N2C3C4CC5CC(C4)CC3C5)S(=O)(=O)CC6=CC=C(C=C6)OC

InChI

InChI=1S/C25H32N4O3S2/c1-14-23(33-15(2)26-14)24-27-28-25(34(30,31)13-16-4-6-21(32-3)7-5-16)29(24)22-19-9-17-8-18(11-19)12-20(22)10-17/h4-7,17-20,22,25,28H,8-13H2,1-3H3

InChIKey

QUGNJQDYYJCAON-UHFFFAOYSA-N

Compound name

5-[4-(2-adamantyl)-5-[(4-methoxyphenyl)methylsulfonyl]-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]+	501.19888	209.0
[M+Na]+	523.18082	212.2
[M-H]-	499.18432	207.0
[M+NH4]+	518.22542	220.1
[M+K]+	539.15476	208.5
[M+H-H2O]+	483.18886	204.4
[M+HCOO]-	545.18980	201.7
[M+CH3COO]-	559.20545	212.8
[M+Na-2H]-	521.16627	210.4
[M]+	500.19105	216.0
[M]-	500.19215	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.19888

209.0

[M+Na]+

523.18082

212.2

[M-H]-

499.18432

207.0

[M+NH4]+

518.22542

220.1

[M+K]+

539.15476

208.5

[M+H-H2O]+

483.18886

204.4

[M+HCOO]-

545.18980

201.7

[M+CH3COO]-

559.20545

212.8

[M+Na-2H]-

521.16627

210.4

[M]+

500.19105

216.0

[M]-

500.19215

216.0

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

4-adamantan-4-yl-3-(2,4-dimethyl(1,3-thiazol-5-yl))-5-{[(4-methoxyphenyl)methyl]sulfonyl}-1,2,4-triazoline

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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