CID 55275320

2-(4-tert-butylphenyl)ethanethiol

Structural Information

Molecular Formula
C12H18S
SMILES
CC(C)(C)C1=CC=C(C=C1)CCS
InChI
InChI=1S/C12H18S/c1-12(2,3)11-6-4-10(5-7-11)8-9-13/h4-7,13H,8-9H2,1-3H3
InChIKey
MVVJTGRNASDBPK-UHFFFAOYSA-N
Compound name
2-(4-tert-butylphenyl)ethanethiol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

194.11292 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.12020 145.8
[M+Na]+ 217.10214 158.8
[M+NH4]+ 212.14674 155.8
[M+K]+ 233.07608 149.3
[M-H]- 193.10564 148.9
[M+Na-2H]- 215.08759 152.6
[M]+ 194.11237 149.3
[M]- 194.11347 149.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.