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

15
Patents

162.03506 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 163.042336 130.6
[M+Na]+ 185.024278 136.7
[M-H]- 161.027784 132.6
[M+NH4]+ 180.068883 150.8
[M+K]+ 200.998218 135.1
[M+H-H2O]+ 145.032320 125.7
[M+HCOO]- 207.033261 144.9
[M+CH3COO]- 221.048911 171.0
[M+Na-2H]- 183.009726 131.9
[M]+ 162.03451142 128.1
[M]- 162.03560858 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