CID 2777544

175137-06-1

Structural Information

Molecular Formula

C₁₀H₁₅NOS

SMILES

CC(=O)C1=C(C=C(S1)C(C)(C)C)N

InChI

InChI=1S/C10H15NOS/c1-6(12)9-7(11)5-8(13-9)10(2,3)4/h5H,11H2,1-4H3

InChIKey

RBLSJHKIPYUAAF-UHFFFAOYSA-N

Compound name

1-(3-amino-5-tert-butylthiophen-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7
Patents: 197.08743 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]+	198.09471	144.7
[M+Na]+	220.07665	153.2
[M-H]-	196.08015	148.7
[M+NH4]+	215.12125	166.5
[M+K]+	236.05059	150.7
[M+H-H2O]+	180.08469	139.9
[M+HCOO]-	242.08563	162.4
[M+CH3COO]-	256.10128	186.3
[M+Na-2H]-	218.06210	144.4
[M]+	197.08688	146.5
[M]-	197.08798	146.5

Literature stripe

literature stripe

Patent stripe

patents stripe