CID 122423543

2-mercapto-4-heptanol

Structural Information

Molecular Formula
C7H16OS
SMILES
CCCC(CC(C)S)O
InChI
InChI=1S/C7H16OS/c1-3-4-7(8)5-6(2)9/h6-9H,3-5H2,1-2H3
InChIKey
WCMYMGMOAOAROK-UHFFFAOYSA-N
Compound name
2-sulfanylheptan-4-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

44
Patents

148.0922 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 149.09948 133.5
[M+Na]+ 171.08142 139.3
[M-H]- 147.08492 132.4
[M+NH4]+ 166.12602 154.7
[M+K]+ 187.05536 138.2
[M+H-H2O]+ 131.08946 128.9
[M+HCOO]- 193.09040 148.1
[M+CH3COO]- 207.10605 175.1
[M+Na-2H]- 169.06687 133.6
[M]+ 148.09165 135.4
[M]- 148.09275 135.4
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