CID 539946

2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxylic acid

Structural Information

Molecular Formula
C6H8O3S
SMILES
CC1=C(SCCO1)C(=O)O
InChI
InChI=1S/C6H8O3S/c1-4-5(6(7)8)10-3-2-9-4/h2-3H2,1H3,(H,7,8)
InChIKey
JMKSQPHJYIHKQU-UHFFFAOYSA-N
Compound name
6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

29
Patents

160.01941 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.02669 129.1
[M+Na]+ 183.00863 136.2
[M-H]- 159.01213 132.3
[M+NH4]+ 178.05323 148.4
[M+K]+ 198.98257 135.9
[M+H-H2O]+ 143.01667 124.2
[M+HCOO]- 205.01761 144.1
[M+CH3COO]- 219.03326 171.4
[M+Na-2H]- 180.99408 132.4
[M]+ 160.01886 129.3
[M]- 160.01996 129.3
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