CID 509292

Schembl7482161

Structural Information

Molecular Formula
C21H18N4O4S
SMILES
C1=CC=C(C=C1)CCCCNC2=NN=C(S2)NC(=O)C3=CC4=C(C=C3)C(=O)OC4=O
InChI
InChI=1S/C21H18N4O4S/c26-17(14-9-10-15-16(12-14)19(28)29-18(15)27)23-21-25-24-20(30-21)22-11-5-4-8-13-6-2-1-3-7-13/h1-3,6-7,9-10,12H,4-5,8,11H2,(H,22,24)(H,23,25,26)
InChIKey
JEOFYUDGFDLMOM-UHFFFAOYSA-N
Compound name
1,3-dioxo-N-[5-(4-phenylbutylamino)-1,3,4-thiadiazol-2-yl]-2-benzofuran-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

422.1049 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.11218 197.3
[M+Na]+ 445.09412 204.7
[M-H]- 421.09762 207.0
[M+NH4]+ 440.13872 207.7
[M+K]+ 461.06806 200.3
[M+H-H2O]+ 405.10216 189.1
[M+HCOO]- 467.10310 214.9
[M+CH3COO]- 481.11875 206.9
[M+Na-2H]- 443.07957 197.1
[M]+ 422.10435 202.6
[M]- 422.10545 202.6
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