CID 3042007

58931-64-9

Structural Information

Molecular Formula
C8H15O2S
SMILES
CC(=O)OC1CC[S+](CC1)C
InChI
InChI=1S/C8H15O2S/c1-7(9)10-8-3-5-11(2)6-4-8/h8H,3-6H2,1-2H3/q+1
InChIKey
NVRZPPFEFABXIM-UHFFFAOYSA-N
Compound name
(1-methylthian-1-ium-4-yl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

175.07927 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 176.08655 136.1
[M+Na]+ 198.06849 141.7
[M-H]- 174.07199 139.6
[M+NH4]+ 193.11309 156.5
[M+K]+ 214.04243 135.4
[M+H-H2O]+ 158.07653 133.6
[M+HCOO]- 220.07747 150.7
[M+CH3COO]- 234.09312 171.0
[M+Na-2H]- 196.05394 139.0
[M]+ 175.07872 133.9
[M]- 175.07982 133.9
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.