CID 58263886

Refchem:892362

Structural Information

Molecular Formula

C₁₂H₁₆O₂S

SMILES

CC(C)(C)OC(=O)CC1=CC=C(C=C1)S

InChI

InChI=1S/C12H16O2S/c1-12(2,3)14-11(13)8-9-4-6-10(15)7-5-9/h4-7,15H,8H2,1-3H3

InChIKey

VEUUILMSXFZMDR-UHFFFAOYSA-N

Compound name

tert-butyl 2-(4-sulfanylphenyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 224.0871 Da
Monoisotopic Mass: 2.8
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]+	225.09438	149.8
[M+Na]+	247.07632	157.5
[M-H]-	223.07982	153.9
[M+NH4]+	242.12092	169.1
[M+K]+	263.05026	155.3
[M+H-H2O]+	207.08436	144.3
[M+HCOO]-	269.08530	166.3
[M+CH3COO]-	283.10095	188.3
[M+Na-2H]-	245.06177	152.2
[M]+	224.08655	154.4
[M]-	224.08765	154.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe