CID 3025557

104036-80-8

Structural Information

Molecular Formula

C₁₁H₁₇NS

SMILES

CC(C)SC(CN)C1=CC=CC=C1

InChI

InChI=1S/C11H17NS/c1-9(2)13-11(8-12)10-6-4-3-5-7-10/h3-7,9,11H,8,12H2,1-2H3

InChIKey

PCJNBHAWBIZBKA-UHFFFAOYSA-N

Compound name

2-phenyl-2-propan-2-ylsulfanylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 195.10817 Da
Monoisotopic Mass: 2.3
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]+	196.11545	144.2
[M+Na]+	218.09739	149.6
[M-H]-	194.10089	147.0
[M+NH4]+	213.14199	163.6
[M+K]+	234.07133	146.6
[M+H-H2O]+	178.10543	137.9
[M+HCOO]-	240.10637	161.0
[M+CH3COO]-	254.12202	187.1
[M+Na-2H]-	216.08284	145.1
[M]+	195.10762	144.0
[M]-	195.10872	144.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe