CID 14308

1,2-dithiolane-3,5-dicarboxylic acid

Structural Information

Molecular Formula
C5H6O4S2
SMILES
C1C(SSC1C(=O)O)C(=O)O
InChI
InChI=1S/C5H6O4S2/c6-4(7)2-1-3(5(8)9)11-10-2/h2-3H,1H2,(H,6,7)(H,8,9)
InChIKey
OBKGJBFGGPSACP-UHFFFAOYSA-N
Compound name
dithiolane-3,5-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

18
Patents

193.97075 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.97803 138.6
[M+Na]+ 216.95997 145.1
[M-H]- 192.96347 139.2
[M+NH4]+ 212.00457 158.5
[M+K]+ 232.93391 142.4
[M+H-H2O]+ 176.96801 134.4
[M+HCOO]- 238.96895 147.2
[M+CH3COO]- 252.98460 173.2
[M+Na-2H]- 214.94542 135.9
[M]+ 193.97020 138.0
[M]- 193.97130 138.0
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