CID 78918244

3-methoxythiane-3-carboxylicacid

Structural Information

Molecular Formula
C7H12O3S
SMILES
COC1(CCCSC1)C(=O)O
InChI
InChI=1S/C7H12O3S/c1-10-7(6(8)9)3-2-4-11-5-7/h2-5H2,1H3,(H,8,9)
InChIKey
IXZDUIJMOYASGV-UHFFFAOYSA-N
Compound name
3-methoxythiane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

176.05072 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.05800 136.1
[M+Na]+ 199.03994 141.4
[M-H]- 175.04344 137.7
[M+NH4]+ 194.08454 157.5
[M+K]+ 215.01388 140.5
[M+H-H2O]+ 159.04798 131.7
[M+HCOO]- 221.04892 149.9
[M+CH3COO]- 235.06457 173.2
[M+Na-2H]- 197.02539 139.0
[M]+ 176.05017 134.7
[M]- 176.05127 134.7
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.