CID 509318

Schembl7482244

Structural Information

Molecular Formula
C20H14N4O4S
SMILES
C1CC2=CC=CC=C2C1NC3=NN=C(S3)NC(=O)C4=CC5=C(C=C4)C(=O)OC5=O
InChI
InChI=1S/C20H14N4O4S/c25-16(11-5-7-13-14(9-11)18(27)28-17(13)26)22-20-24-23-19(29-20)21-15-8-6-10-3-1-2-4-12(10)15/h1-5,7,9,15H,6,8H2,(H,21,23)(H,22,24,25)
InChIKey
CPSBTESIKKIBMT-UHFFFAOYSA-N
Compound name
N-[5-(2,3-dihydro-1H-inden-1-ylamino)-1,3,4-thiadiazol-2-yl]-1,3-dioxo-2-benzofuran-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

406.07358 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.08086 189.9
[M+Na]+ 429.06280 198.8
[M-H]- 405.06630 201.6
[M+NH4]+ 424.10740 204.1
[M+K]+ 445.03674 195.5
[M+H-H2O]+ 389.07084 184.4
[M+HCOO]- 451.07178 207.2
[M+CH3COO]- 465.08743 200.8
[M+Na-2H]- 427.04825 188.9
[M]+ 406.07303 194.5
[M]- 406.07413 194.5
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.