CID 514118

Chembl16050

Structural Information

Molecular Formula
C15H12N2O4S
SMILES
CC(=O)C1=C(N(C2=C1C=CC(=C2)NC(=O)C3=CC=CS3)O)O
InChI
InChI=1S/C15H12N2O4S/c1-8(18)13-10-5-4-9(7-11(10)17(21)15(13)20)16-14(19)12-3-2-6-22-12/h2-7,20-21H,1H3,(H,16,19)
InChIKey
JNRVUYYOUJFYCM-UHFFFAOYSA-N
Compound name
N-(3-acetyl-1,2-dihydroxyindol-6-yl)thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

316.0518 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.05908 170.3
[M+Na]+ 339.04102 180.1
[M-H]- 315.04452 176.1
[M+NH4]+ 334.08562 187.4
[M+K]+ 355.01496 175.8
[M+H-H2O]+ 299.04906 164.9
[M+HCOO]- 361.05000 188.0
[M+CH3COO]- 375.06565 201.6
[M+Na-2H]- 337.02647 169.4
[M]+ 316.05125 175.1
[M]- 316.05235 175.1
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.