CID 11401312

4-[(tert-butyl)sulphanyl]benzaldehyde

Structural Information

Molecular Formula

C₁₁H₁₄OS

SMILES

CC(C)(C)SC1=CC=C(C=C1)C=O

InChI

InChI=1S/C11H14OS/c1-11(2,3)13-10-6-4-9(8-12)5-7-10/h4-8H,1-3H3

InChIKey

RRXBEPPOMHZDBO-UHFFFAOYSA-N

Compound name

4-tert-butylsulfanylbenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 194.07654 Da
Monoisotopic Mass: 2.9
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]+	195.08382	141.6
[M+Na]+	217.06576	150.1
[M-H]-	193.06926	145.8
[M+NH4]+	212.11036	162.2
[M+K]+	233.03970	147.1
[M+H-H2O]+	177.07380	136.3
[M+HCOO]-	239.07474	159.2
[M+CH3COO]-	253.09039	183.2
[M+Na-2H]-	215.05121	145.4
[M]+	194.07599	145.0
[M]-	194.07709	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe