CID 303705

1,3-dithiane-2-carboxylic acid

Structural Information

Molecular Formula
C5H8O2S2
SMILES
C1CSC(SC1)C(=O)O
InChI
InChI=1S/C5H8O2S2/c6-4(7)5-8-2-1-3-9-5/h5H,1-3H2,(H,6,7)
InChIKey
BZBYEAWKJNCPLB-UHFFFAOYSA-N
Compound name
1,3-dithiane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

200
Patents

163.99657 Da
Monoisotopic Mass

1.4
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

literature stripe

Patent stripe

patents stripe