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

12
Patents

147.96527 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 148.972546 126.9
[M+Na]+ 170.954488 135.3
[M-H]- 146.957994 129.4
[M+NH4]+ 165.999093 149.7
[M+K]+ 186.928428 132.7
[M+H-H2O]+ 130.962530 122.5
[M+HCOO]- 192.963471 139.3
[M+CH3COO]- 206.979121 167.2
[M+Na-2H]- 168.939936 126.9
[M]+ 147.96472142 127.2
[M]- 147.96581858 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