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]+ 177.057996 136.1
[M+Na]+ 199.039938 141.4
[M-H]- 175.043444 137.7
[M+NH4]+ 194.084543 157.5
[M+K]+ 215.013878 140.5
[M+H-H2O]+ 159.047980 131.7
[M+HCOO]- 221.048921 149.9
[M+CH3COO]- 235.064571 173.2
[M+Na-2H]- 197.025386 139.0
[M]+ 176.05017142 134.7
[M]- 176.05126858 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.