CID 20547426

1,4-dithiane-2-carboxylic acid

Structural Information

Molecular Formula
C5H8O2S2
SMILES
C1CSC(CS1)C(=O)O
InChI
InChI=1S/C5H8O2S2/c6-5(7)4-3-8-1-2-9-4/h4H,1-3H2,(H,6,7)
InChIKey
NRMVLYRYIONMBR-UHFFFAOYSA-N
Compound name
1,4-dithiane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

163.99657 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.003846 130.0
[M+Na]+ 186.985788 135.4
[M-H]- 162.989294 131.4
[M+NH4]+ 182.030393 150.0
[M+K]+ 202.959728 132.6
[M+H-H2O]+ 146.993830 125.1
[M+HCOO]- 208.994771 138.5
[M+CH3COO]- 223.010421 170.7
[M+Na-2H]- 184.971236 130.3
[M]+ 163.99602142 127.0
[M]- 163.99711858 127.0
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