CID 12245844

2h-1,3-dithiole-4-carboxylic acid

Structural Information

Molecular Formula
C4H4O2S2
SMILES
C1SC=C(S1)C(=O)O
InChI
InChI=1S/C4H4O2S2/c5-4(6)3-1-7-2-8-3/h1H,2H2,(H,5,6)
InChIKey
AZROSNOUIZOCDY-UHFFFAOYSA-N
Compound name
1,3-dithiole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

147.96527 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.97255 126.9
[M+Na]+ 170.95449 135.3
[M-H]- 146.95799 129.4
[M+NH4]+ 165.99909 149.7
[M+K]+ 186.92843 132.7
[M+H-H2O]+ 130.96253 122.5
[M+HCOO]- 192.96347 139.3
[M+CH3COO]- 206.97912 167.2
[M+Na-2H]- 168.93994 126.9
[M]+ 147.96472 127.2
[M]- 147.96582 127.2
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