CID 2776920

2-(tert-butylthio)benzaldehyde

Structural Information

Molecular Formula

C₁₁H₁₄OS

SMILES

CC(C)(C)SC1=CC=CC=C1C=O

InChI

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

InChIKey

KQQXCBJAELTJRT-UHFFFAOYSA-N

Compound name

2-tert-butylsulfanylbenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 41
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	144.3
[M+Na]+	217.06576	156.9
[M+NH4]+	212.11036	153.5
[M+K]+	233.03970	148.1
[M-H]-	193.06926	146.6
[M+Na-2H]-	215.05121	150.7
[M]+	194.07599	147.4
[M]-	194.07709	147.4

Literature stripe

literature stripe

Patent stripe

patents stripe