CID 527442

3-mercaptooctanal

Structural Information

Molecular Formula
C8H16OS
SMILES
CCCCCC(CC=O)S
InChI
InChI=1S/C8H16OS/c1-2-3-4-5-8(10)6-7-9/h7-8,10H,2-6H2,1H3
InChIKey
CQZARDZYAZYHBT-UHFFFAOYSA-N
Compound name
3-sulfanyloctanal
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

2
Patents

160.0922 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.099476 135.8
[M+Na]+ 183.081418 142.2
[M-H]- 159.084924 136.0
[M+NH4]+ 178.126023 157.3
[M+K]+ 199.055358 140.8
[M+H-H2O]+ 143.089460 130.8
[M+HCOO]- 205.090401 152.8
[M+CH3COO]- 219.106051 179.1
[M+Na-2H]- 181.066866 137.1
[M]+ 160.09165142 140.0
[M]- 160.09274858 140.0
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