CID 444766

2-(oxalyl-amino)-4,5,6,7-tetrahydro-thieno[2,3-c]pyridine-3-carboxylic acid

Structural Information

Molecular Formula
C10H10N2O5S
SMILES
C1CNCC2=C1C(=C(S2)NC(=O)C(=O)O)C(=O)O
InChI
InChI=1S/C10H10N2O5S/c13-7(10(16)17)12-8-6(9(14)15)4-1-2-11-3-5(4)18-8/h11H,1-3H2,(H,12,13)(H,14,15)(H,16,17)
InChIKey
ZIBMATWHOAGNTR-UHFFFAOYSA-N
Compound name
2-(oxaloamino)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

59
Patents

270.03104 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.03832 155.9
[M+Na]+ 293.02026 161.1
[M-H]- 269.02376 154.8
[M+NH4]+ 288.06486 171.4
[M+K]+ 308.99420 158.1
[M+H-H2O]+ 253.02830 150.7
[M+HCOO]- 315.02924 166.3
[M+CH3COO]- 329.04489 188.7
[M+Na-2H]- 291.00571 155.0
[M]+ 270.03049 153.5
[M]- 270.03159 153.5
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