CID 71263688

Schembl14707660

Structural Information

Molecular Formula

C₂₀H₂₂N₄OS

SMILES

CCN(C1=NN=C(S1)C2=CC=C(C=C2)C(C)(C)C)C(=O)C3=CN=CC=C3

InChI

InChI=1S/C20H22N4OS/c1-5-24(18(25)15-7-6-12-21-13-15)19-23-22-17(26-19)14-8-10-16(11-9-14)20(2,3)4/h6-13H,5H2,1-4H3

InChIKey

XMRKDXZDAAFZDU-UHFFFAOYSA-N

Compound name

N-[5-(4-tert-butylphenyl)-1,3,4-thiadiazol-2-yl]-N-ethylpyridine-3-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 366.15143 Da
Monoisotopic Mass: 4.3
XlogP (predicted)

Profile

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]+	367.158706	189.0
[M+Na]+	389.140648	196.4
[M-H]-	365.144154	196.8
[M+NH4]+	384.185253	200.0
[M+K]+	405.114588	191.6
[M+H-H2O]+	349.148690	179.0
[M+HCOO]-	411.149631	204.0
[M+CH3COO]-	425.165281	218.8
[M+Na-2H]-	387.126096	189.3
[M]+	366.15088142	193.0
[M]-	366.15197858	193.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe