CID 1386720

477329-48-9

Structural Information

Molecular Formula

C₂₁H₂₄N₄O₂S

SMILES

CCOC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)C(C)(C)C)C3=CN=CC=C3

InChI

InChI=1S/C21H24N4O2S/c1-5-27-17-10-8-16(9-11-17)25-19(15-7-6-12-22-13-15)23-24-20(25)28-14-18(26)21(2,3)4/h6-13H,5,14H2,1-4H3

InChIKey

YRZIOTDBIZCXCY-UHFFFAOYSA-N

Compound name

1-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 396.162 Da
Monoisotopic Mass: 4.0
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]+	397.169276	197.3
[M+Na]+	419.151218	205.6
[M-H]-	395.154724	202.5
[M+NH4]+	414.195823	205.6
[M+K]+	435.125158	199.6
[M+H-H2O]+	379.159260	187.0
[M+HCOO]-	441.160201	209.4
[M+CH3COO]-	455.175851	220.1
[M+Na-2H]-	417.136666	196.3
[M]+	396.16145142	203.2
[M]-	396.16254858	203.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.