CID 129925430

871884-79-6

Structural Information

Molecular Formula
C7H5NO4S
SMILES
C1=C(NC(=CC1=S)C(=O)O)C(=O)O
InChI
InChI=1S/C7H5NO4S/c9-6(10)4-1-3(13)2-5(8-4)7(11)12/h1-2H,(H,8,13)(H,9,10)(H,11,12)
InChIKey
ZYCAMEYAPIZEIQ-UHFFFAOYSA-N
Compound name
4-sulfanylidene-1H-pyridine-2,6-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

198.99393 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.00121 136.9
[M+Na]+ 221.98315 145.5
[M-H]- 197.98665 135.9
[M+NH4]+ 217.02775 153.1
[M+K]+ 237.95709 141.3
[M+H-H2O]+ 181.99119 131.5
[M+HCOO]- 243.99213 150.2
[M+CH3COO]- 258.00778 174.1
[M+Na-2H]- 219.96860 137.9
[M]+ 198.99338 136.2
[M]- 198.99448 136.2
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

No patent data available for this compound.