CID 527445

3-mercaptohexanal

Structural Information

Molecular Formula
C6H12OS
SMILES
CCCC(CC=O)S
InChI
InChI=1S/C6H12OS/c1-2-3-6(8)4-5-7/h5-6,8H,2-4H2,1H3
InChIKey
MMODARXIJRCRGL-UHFFFAOYSA-N
Compound name
3-sulfanylhexanal
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

83
Patents

132.06088 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 133.06816 126.8
[M+Na]+ 155.05010 134.0
[M-H]- 131.05360 127.4
[M+NH4]+ 150.09470 149.4
[M+K]+ 171.02404 133.2
[M+H-H2O]+ 115.05814 122.1
[M+HCOO]- 177.05908 144.4
[M+CH3COO]- 191.07473 173.1
[M+Na-2H]- 153.03555 129.1
[M]+ 132.06033 130.2
[M]- 132.06143 130.2
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