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

5
Patents

394.07358 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.080856 188.9
[M+Na]+ 417.062798 197.3
[M-H]- 393.066304 199.0
[M+NH4]+ 412.107403 200.5
[M+K]+ 433.036738 193.3
[M+H-H2O]+ 377.070840 181.1
[M+HCOO]- 439.071781 207.2
[M+CH3COO]- 453.087431 199.4
[M+Na-2H]- 415.048246 189.6
[M]+ 394.07303142 193.7
[M]- 394.07412858 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