CID 2740429

Zinc00109329

Structural Information

Molecular Formula

C₁₂H₁₄N₂O₂S₂

SMILES

CC1=C(C(=NO1)C)C(=O)NCC2=CC=C(S2)SC

InChI

InChI=1S/C12H14N2O2S2/c1-7-11(8(2)16-14-7)12(15)13-6-9-4-5-10(17-3)18-9/h4-5H,6H2,1-3H3,(H,13,15)

InChIKey

LDEWAVCZLXNVMN-UHFFFAOYSA-N

Compound name

3,5-dimethyl-N-[(5-methylsulfanylthiophen-2-yl)methyl]-1,2-oxazole-4-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 0
Patents: 282.04968 Da
Monoisotopic Mass: 2.5
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]+	283.056956	162.4
[M+Na]+	305.038898	173.7
[M-H]-	281.042404	170.3
[M+NH4]+	300.083503	180.8
[M+K]+	321.012838	170.3
[M+H-H2O]+	265.046940	157.0
[M+HCOO]-	327.047881	178.5
[M+CH3COO]-	341.063531	198.5
[M+Na-2H]-	303.024346	160.5
[M]+	282.04913142	170.2
[M]-	282.05022858	170.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.