CID 3019329

2-((3-methylbutyl)thio)ethyl formate

Structural Information

Molecular Formula
C8H16O2S
SMILES
CC(C)CCSCCOC=O
InChI
InChI=1S/C8H16O2S/c1-8(2)3-5-11-6-4-10-7-9/h7-8H,3-6H2,1-2H3
InChIKey
NDVUTZCIHBKAPP-UHFFFAOYSA-N
Compound name
2-(3-methylbutylsulfanyl)ethyl formate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.0871 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.094376 139.3
[M+Na]+ 199.076318 145.6
[M-H]- 175.079824 139.4
[M+NH4]+ 194.120923 160.1
[M+K]+ 215.050258 144.6
[M+H-H2O]+ 159.084360 134.0
[M+HCOO]- 221.085301 156.6
[M+CH3COO]- 235.100951 181.0
[M+Na-2H]- 197.061766 140.6
[M]+ 176.08655142 144.9
[M]- 176.08764858 144.9
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

No patent data available for this compound.