CID 509304

Schembl7479708

Structural Information

Molecular Formula
C19H14N4O4S
SMILES
C1=CC=C(C=C1)CCNC2=NN=C(S2)NC(=O)C3=CC4=C(C=C3)C(=O)OC4=O
InChI
InChI=1S/C19H14N4O4S/c24-15(12-6-7-13-14(10-12)17(26)27-16(13)25)21-19-23-22-18(28-19)20-9-8-11-4-2-1-3-5-11/h1-7,10H,8-9H2,(H,20,22)(H,21,23,24)
InChIKey
VVQVSJJQTKISDS-UHFFFAOYSA-N
Compound name
1,3-dioxo-N-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]-2-benzofuran-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

394.07358 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.08086 188.9
[M+Na]+ 417.06280 197.3
[M-H]- 393.06630 199.0
[M+NH4]+ 412.10740 200.5
[M+K]+ 433.03674 193.3
[M+H-H2O]+ 377.07084 181.1
[M+HCOO]- 439.07178 207.2
[M+CH3COO]- 453.08743 199.4
[M+Na-2H]- 415.04825 189.6
[M]+ 394.07303 193.7
[M]- 394.07413 193.7
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

patents stripe