CID 111801

1,3,5-trithiane-2,4,6-tricarboxylic acid

Structural Information

Molecular Formula
C6H6O6S3
SMILES
C1(SC(SC(S1)C(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C6H6O6S3/c7-1(8)4-13-5(2(9)10)15-6(14-4)3(11)12/h4-6H,(H,7,8)(H,9,10)(H,11,12)
InChIKey
VZFJMKRFMNCZSK-UHFFFAOYSA-N
Compound name
1,3,5-trithiane-2,4,6-tricarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

269.93265 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.93993 150.6
[M+Na]+ 292.92187 153.8
[M-H]- 268.92537 147.6
[M+NH4]+ 287.96647 163.6
[M+K]+ 308.89581 148.4
[M+H-H2O]+ 252.92991 145.6
[M+HCOO]- 314.93085 148.5
[M+CH3COO]- 328.94650 185.9
[M+Na-2H]- 290.90732 147.7
[M]+ 269.93210 147.4
[M]- 269.93320 147.4
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