CID 13413503

97759-75-6

Structural Information

Molecular Formula

C₁₀H₁₃NOS

SMILES

CC1=C(SC=C1)C2=NC(CO2)(C)C

InChI

InChI=1S/C10H13NOS/c1-7-4-5-13-8(7)9-11-10(2,3)6-12-9/h4-5H,6H2,1-3H3

InChIKey

ZEMYSSZENXRKNR-UHFFFAOYSA-N

Compound name

4,4-dimethyl-2-(3-methylthiophen-2-yl)-5H-1,3-oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 195.0718 Da
Monoisotopic Mass: 2.4
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]+	196.079076	139.0
[M+Na]+	218.061018	150.0
[M-H]-	194.064524	146.5
[M+NH4]+	213.105623	162.7
[M+K]+	234.034958	149.0
[M+H-H2O]+	178.069060	134.6
[M+HCOO]-	240.070001	158.3
[M+CH3COO]-	254.085651	154.1
[M+Na-2H]-	216.046466	140.8
[M]+	195.07125142	143.2
[M]-	195.07234858	143.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe