CID 68677829

1-oxo-1lambda4-thiane-4-carboxylic acid

Structural Information

Molecular Formula
C6H10O3S
SMILES
C1CS(=O)CCC1C(=O)O
InChI
InChI=1S/C6H10O3S/c7-6(8)5-1-3-10(9)4-2-5/h5H,1-4H2,(H,7,8)
InChIKey
GMNLDRKSMPFJRH-UHFFFAOYSA-N
Compound name
1-oxothiane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

162.03506 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.04234 130.6
[M+Na]+ 185.02428 136.7
[M-H]- 161.02778 132.6
[M+NH4]+ 180.06888 150.8
[M+K]+ 200.99822 135.1
[M+H-H2O]+ 145.03232 125.7
[M+HCOO]- 207.03326 144.9
[M+CH3COO]- 221.04891 171.0
[M+Na-2H]- 183.00973 131.9
[M]+ 162.03451 128.1
[M]- 162.03561 128.1
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

patents stripe