CID 509332

Schembl7488686

Structural Information

Molecular Formula
C17H11N5O4S
SMILES
C1=CC2=C(C=C1C(=O)NC3=NN=C(S3)NCC4=CC=NC=C4)C(=O)OC2=O
InChI
InChI=1S/C17H11N5O4S/c23-13(10-1-2-11-12(7-10)15(25)26-14(11)24)20-17-22-21-16(27-17)19-8-9-3-5-18-6-4-9/h1-7H,8H2,(H,19,21)(H,20,22,23)
InChIKey
VOTOIMZLOPRWTE-UHFFFAOYSA-N
Compound name
1,3-dioxo-N-[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]-2-benzofuran-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

381.05316 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.06044 183.8
[M+Na]+ 404.04238 193.1
[M-H]- 380.04588 193.0
[M+NH4]+ 399.08698 194.6
[M+K]+ 420.01632 189.3
[M+H-H2O]+ 364.05042 175.7
[M+HCOO]- 426.05136 201.5
[M+CH3COO]- 440.06701 194.5
[M+Na-2H]- 402.02783 185.3
[M]+ 381.05261 188.4
[M]- 381.05371 188.4
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.