CID 87339804

Methyl 2-sulfanylhexanoate

Structural Information

Molecular Formula
C7H14O2S
SMILES
CCCCC(C(=O)OC)S
InChI
InChI=1S/C7H14O2S/c1-3-4-5-6(10)7(8)9-2/h6,10H,3-5H2,1-2H3
InChIKey
XQPPGNXKSWYQBJ-UHFFFAOYSA-N
Compound name
methyl 2-sulfanylhexanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

162.07146 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.078736 135.2
[M+Na]+ 185.060678 141.8
[M-H]- 161.064184 135.7
[M+NH4]+ 180.105283 156.6
[M+K]+ 201.034618 141.5
[M+H-H2O]+ 145.068720 130.3
[M+HCOO]- 207.069661 151.8
[M+CH3COO]- 221.085311 178.1
[M+Na-2H]- 183.046126 135.9
[M]+ 162.07091142 139.8
[M]- 162.07200858 139.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe