CID 11595614

N-(5-methylisoxazol-3-yl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanyl-acetamide

Structural Information

Molecular Formula

C₁₆H₁₈N₆O₂S

SMILES

CC1=CC(=C(C(=C1)C)N2C(=NN=N2)SCC(=O)NC3=NOC(=C3)C)C

InChI

InChI=1S/C16H18N6O2S/c1-9-5-10(2)15(11(3)6-9)22-16(18-20-21-22)25-8-14(23)17-13-7-12(4)24-19-13/h5-7H,8H2,1-4H3,(H,17,19,23)

InChIKey

AFMDWFDIKOPAJJ-UHFFFAOYSA-N

Compound name

N-(5-methyl-1,2-oxazol-3-yl)-2-[1-(2,4,6-trimethylphenyl)tetrazol-5-yl]sulfanylacetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 358.1212 Da
Monoisotopic Mass: 3.2
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]+	359.128476	184.1
[M+Na]+	381.110418	196.5
[M-H]-	357.113924	191.0
[M+NH4]+	376.155023	193.7
[M+K]+	397.084358	191.9
[M+H-H2O]+	341.118460	175.1
[M+HCOO]-	403.119401	200.6
[M+CH3COO]-	417.135051	195.2
[M+Na-2H]-	379.095866	181.8
[M]+	358.12065142	192.5
[M]-	358.12174858	192.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.