CID 514130

Chembl279999

Structural Information

Molecular Formula
C16H14N2O4S
SMILES
CCC(=O)C1=C(N(C2=C1C=CC(=C2)NC(=O)C3=CC=CS3)O)O
InChI
InChI=1S/C16H14N2O4S/c1-2-12(19)14-10-6-5-9(8-11(10)18(22)16(14)21)17-15(20)13-4-3-7-23-13/h3-8,21-22H,2H2,1H3,(H,17,20)
InChIKey
MZDQVIJXPPQZEP-UHFFFAOYSA-N
Compound name
N-(1,2-dihydroxy-3-propanoylindol-6-yl)thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

330.0674 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.07468 174.7
[M+Na]+ 353.05662 184.0
[M-H]- 329.06012 180.3
[M+NH4]+ 348.10122 191.2
[M+K]+ 369.03056 179.5
[M+H-H2O]+ 313.06466 169.1
[M+HCOO]- 375.06560 192.1
[M+CH3COO]- 389.08125 204.5
[M+Na-2H]- 351.04207 173.4
[M]+ 330.06685 179.9
[M]- 330.06795 179.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.