CID 8106

1-hexanethiol

Structural Information

Molecular Formula
C6H14S
SMILES
CCCCCCS
InChI
InChI=1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3
InChIKey
PMBXCGGQNSVESQ-UHFFFAOYSA-N
Compound name
hexane-1-thiol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

66
References

48926
Patents

118.08162 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.08890 123.8
[M+Na]+ 141.07084 131.2
[M-H]- 117.07434 124.5
[M+NH4]+ 136.11544 147.3
[M+K]+ 157.04478 130.2
[M+H-H2O]+ 101.07888 119.4
[M+HCOO]- 163.07982 142.2
[M+CH3COO]- 177.09547 171.4
[M+Na-2H]- 139.05629 127.3
[M]+ 118.08107 127.2
[M]- 118.08217 127.2
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