CID 1521

2-(oxalyl-amino)-4,7-dihydro-5h-thieno[2,3-c]thiopyran-3-carboxylic acid

Structural Information

Molecular Formula
C10H9NO5S2
SMILES
C1CSCC2=C1C(=C(S2)NC(=O)C(=O)O)C(=O)O
InChI
InChI=1S/C10H9NO5S2/c12-7(10(15)16)11-8-6(9(13)14)4-1-2-17-3-5(4)18-8/h1-3H2,(H,11,12)(H,13,14)(H,15,16)
InChIKey
ZPDVRWNOCOREGF-UHFFFAOYSA-N
Compound name
2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]thiopyran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

29
Patents

286.99222 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.99950 158.7
[M+Na]+ 309.98144 164.0
[M-H]- 285.98494 159.5
[M+NH4]+ 305.02604 175.5
[M+K]+ 325.95538 160.4
[M+H-H2O]+ 269.98948 154.4
[M+HCOO]- 331.99042 166.0
[M+CH3COO]- 346.00607 192.8
[M+Na-2H]- 307.96689 157.6
[M]+ 286.99167 158.8
[M]- 286.99277 158.8
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