CID 509285

Schembl7481834

Structural Information

Molecular Formula
C22H28N4O4S
SMILES
CCCCCCCCCCCNC1=NN=C(S1)NC(=O)C2=CC3=C(C=C2)C(=O)OC3=O
InChI
InChI=1S/C22H28N4O4S/c1-2-3-4-5-6-7-8-9-10-13-23-21-25-26-22(31-21)24-18(27)15-11-12-16-17(14-15)20(29)30-19(16)28/h11-12,14H,2-10,13H2,1H3,(H,23,25)(H,24,26,27)
InChIKey
YUWAXSKLYVMHKR-UHFFFAOYSA-N
Compound name
1,3-dioxo-N-[5-(undecylamino)-1,3,4-thiadiazol-2-yl]-2-benzofuran-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

444.18314 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.19042 207.4
[M+Na]+ 467.17236 212.7
[M-H]- 443.17586 212.9
[M+NH4]+ 462.21696 217.3
[M+K]+ 483.14630 208.4
[M+H-H2O]+ 427.18040 199.2
[M+HCOO]- 489.18134 223.0
[M+CH3COO]- 503.19699 233.6
[M+Na-2H]- 465.15781 204.6
[M]+ 444.18259 215.3
[M]- 444.18369 215.3
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.