CID 8851

Tert-octanethiol

Structural Information

Molecular Formula
C8H18S
SMILES
CC(C)(C)CC(C)(C)S
InChI
InChI=1S/C8H18S/c1-7(2,3)6-8(4,5)9/h9H,6H2,1-5H3
InChIKey
QZLAEIZEPJAELS-UHFFFAOYSA-N
Compound name
2,4,4-trimethylpentane-2-thiol
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

0
References

2435
Patents

146.11292 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 147.12020 133.2
[M+Na]+ 169.10214 140.6
[M-H]- 145.10564 134.1
[M+NH4]+ 164.14674 155.9
[M+K]+ 185.07608 139.8
[M+H-H2O]+ 129.11018 129.5
[M+HCOO]- 191.11112 148.0
[M+CH3COO]- 205.12677 177.5
[M+Na-2H]- 167.08759 137.1
[M]+ 146.11237 136.3
[M]- 146.11347 136.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe