CID 6420388

3-mercapto-3-methyl-1-butyl acetate

Structural Information

Molecular Formula
C7H14O2S
SMILES
CC(=O)OCCC(C)(C)S
InChI
InChI=1S/C7H14O2S/c1-6(8)9-5-4-7(2,3)10/h10H,4-5H2,1-3H3
InChIKey
HEZWKNVLHZGPOE-UHFFFAOYSA-N
Compound name
(3-methyl-3-sulfanylbutyl) acetate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

4
References

112
Patents

162.07146 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.07874 135.1
[M+Na]+ 185.06068 142.4
[M-H]- 161.06418 135.8
[M+NH4]+ 180.10528 156.7
[M+K]+ 201.03462 142.0
[M+H-H2O]+ 145.06872 130.7
[M+HCOO]- 207.06966 151.3
[M+CH3COO]- 221.08531 177.6
[M+Na-2H]- 183.04613 137.7
[M]+ 162.07091 139.9
[M]- 162.07201 139.9
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