CID 514120

Chembl16336

Structural Information

Molecular Formula
C20H14N2O4S
SMILES
C1=CC=C(C=C1)C(=O)C2=C(N(C3=C2C=CC(=C3)NC(=O)C4=CC=CS4)O)O
InChI
InChI=1S/C20H14N2O4S/c23-18(12-5-2-1-3-6-12)17-14-9-8-13(11-15(14)22(26)20(17)25)21-19(24)16-7-4-10-27-16/h1-11,25-26H,(H,21,24)
InChIKey
ISEQZVPUNKCSSM-UHFFFAOYSA-N
Compound name
N-(3-benzoyl-1,2-dihydroxyindol-6-yl)thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

378.0674 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.07468 186.2
[M+Na]+ 401.05662 195.2
[M-H]- 377.06012 195.1
[M+NH4]+ 396.10122 200.2
[M+K]+ 417.03056 189.7
[M+H-H2O]+ 361.06466 179.8
[M+HCOO]- 423.06560 203.8
[M+CH3COO]- 437.08125 196.9
[M+Na-2H]- 399.04207 185.4
[M]+ 378.06685 190.4
[M]- 378.06795 190.4
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.