CID 46201499

9-mercapto-1-nonanol

Structural Information

Molecular Formula
C9H20OS
SMILES
C(CCCCO)CCCCS
InChI
InChI=1S/C9H20OS/c10-8-6-4-2-1-3-5-7-9-11/h10-11H,1-9H2
InChIKey
FXFJFNVBVKPAPL-UHFFFAOYSA-N
Compound name
9-sulfanylnonan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

475
Patents

176.12349 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.13077 141.4
[M+Na]+ 199.11271 146.9
[M-H]- 175.11621 139.8
[M+NH4]+ 194.15731 161.6
[M+K]+ 215.08665 144.4
[M+H-H2O]+ 159.12075 136.2
[M+HCOO]- 221.12169 157.4
[M+CH3COO]- 235.13734 179.5
[M+Na-2H]- 197.09816 142.8
[M]+ 176.12294 145.4
[M]- 176.12404 145.4
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