CID 55275320

1267495-52-2

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 143.1
[M+Na]+ 217.10214 151.0
[M-H]- 193.10564 147.1
[M+NH4]+ 212.14674 163.9
[M+K]+ 233.07608 147.9
[M+H-H2O]+ 177.11018 137.8
[M+HCOO]- 239.11112 160.0
[M+CH3COO]- 253.12677 185.2
[M+Na-2H]- 215.08759 146.4
[M]+ 194.11237 146.2
[M]- 194.11347 146.2
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.