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
1
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]+ 161.09948 137.1
[M+Na]+ 183.08142 146.8
[M+NH4]+ 178.12602 145.5
[M+K]+ 199.05536 138.7
[M-H]- 159.08492 137.0
[M+Na-2H]- 181.06687 139.8
[M]+ 160.09165 138.8
[M]- 160.09275 138.8
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