CID 1743582

Chembl195502

Structural Information

Molecular Formula
C20H16N2O6S2
SMILES
COC(=O)C1=C(C=CS1)NC(=O)C2=CC=C(C=C2)C(=O)NC3=C(SC=C3)C(=O)OC
InChI
InChI=1S/C20H16N2O6S2/c1-27-19(25)15-13(7-9-29-15)21-17(23)11-3-5-12(6-4-11)18(24)22-14-8-10-30-16(14)20(26)28-2/h3-10H,1-2H3,(H,21,23)(H,22,24)
InChIKey
IQVZAWIJWFMJLT-UHFFFAOYSA-N
Compound name
methyl 3-[[4-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]benzoyl]amino]thiophene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

444.04498 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.05226 206.2
[M+Na]+ 467.03420 212.1
[M-H]- 443.03770 216.8
[M+NH4]+ 462.07880 218.5
[M+K]+ 483.00814 208.6
[M+H-H2O]+ 427.04224 199.2
[M+HCOO]- 489.04318 222.0
[M+CH3COO]- 503.05883 226.8
[M+Na-2H]- 465.01965 202.5
[M]+ 444.04443 214.1
[M]- 444.04553 214.1
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

No patent data available for this compound.