CID 444765

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

Structural Information

Molecular Formula
C10H9NO6S
SMILES
C1COCC2=C1C(=C(S2)NC(=O)C(=O)O)C(=O)O
InChI
InChI=1S/C10H9NO6S/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
SNNOZMNTPOIDSI-UHFFFAOYSA-N
Compound name
2-(oxaloamino)-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

34
Patents

271.01505 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.02233 155.2
[M+Na]+ 294.00427 160.8
[M-H]- 270.00777 157.5
[M+NH4]+ 289.04887 171.4
[M+K]+ 309.97821 160.0
[M+H-H2O]+ 254.01231 150.5
[M+HCOO]- 316.01325 167.8
[M+CH3COO]- 330.02890 190.7
[M+Na-2H]- 291.98972 155.8
[M]+ 271.01450 156.1
[M]- 271.01560 156.1
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