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

12
Patents

163.99657 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.00385 130.0
[M+Na]+ 186.98579 135.4
[M-H]- 162.98929 131.4
[M+NH4]+ 182.03039 150.0
[M+K]+ 202.95973 132.6
[M+H-H2O]+ 146.99383 125.1
[M+HCOO]- 208.99477 138.5
[M+CH3COO]- 223.01042 170.7
[M+Na-2H]- 184.97124 130.3
[M]+ 163.99602 127.0
[M]- 163.99712 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