CID 3284357

Chembl444623

Structural Information

Molecular Formula
C19H16N2O6S
SMILES
CCOC(=O)C1=C(SC(=C1C)C(=O)N)NC(=O)C2=CC3=CC=CC=C3OC2=O
InChI
InChI=1S/C19H16N2O6S/c1-3-26-19(25)13-9(2)14(15(20)22)28-17(13)21-16(23)11-8-10-6-4-5-7-12(10)27-18(11)24/h4-8H,3H2,1-2H3,(H2,20,22)(H,21,23)
InChIKey
NPGOXGWCRIGMLD-UHFFFAOYSA-N
Compound name
ethyl 5-carbamoyl-4-methyl-2-[(2-oxochromene-3-carbonyl)amino]thiophene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

400.0729 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.08018 192.8
[M+Na]+ 423.06212 201.2
[M-H]- 399.06562 201.9
[M+NH4]+ 418.10672 204.9
[M+K]+ 439.03606 198.9
[M+H-H2O]+ 383.07016 185.4
[M+HCOO]- 445.07110 211.4
[M+CH3COO]- 459.08675 225.2
[M+Na-2H]- 421.04757 192.2
[M]+ 400.07235 200.8
[M]- 400.07345 200.8
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

No patent data available for this compound.