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

1
Patents

198.99393 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 200.001206 136.9
[M+Na]+ 221.983148 145.5
[M-H]- 197.986654 135.9
[M+NH4]+ 217.027753 153.1
[M+K]+ 237.957088 141.3
[M+H-H2O]+ 181.991190 131.5
[M+HCOO]- 243.992131 150.2
[M+CH3COO]- 258.007781 174.1
[M+Na-2H]- 219.968596 137.9
[M]+ 198.99338142 136.2
[M]- 198.99447858 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

patents stripe