CID 139443

1-eicosanethiol

Structural Information

Molecular Formula
C20H42S
SMILES
CCCCCCCCCCCCCCCCCCCCS
InChI
InChI=1S/C20H42S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21/h21H,2-20H2,1H3
InChIKey
YYHYWOPDNMFEAV-UHFFFAOYSA-N
Compound name
icosane-1-thiol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

1086
Patents

314.30072 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.30800 185.2
[M+Na]+ 337.28994 186.6
[M-H]- 313.29344 183.0
[M+NH4]+ 332.33454 200.7
[M+K]+ 353.26388 181.7
[M+H-H2O]+ 297.29798 177.8
[M+HCOO]- 359.29892 199.0
[M+CH3COO]- 373.31457 213.2
[M+Na-2H]- 335.27539 181.6
[M]+ 314.30017 193.8
[M]- 314.30127 193.8
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