CID 509291

Schembl7482023

Structural Information

Molecular Formula
C21H15N5O4S
SMILES
C1=CC=C2C(=C1)C(=CN2)CCNC3=NN=C(S3)NC(=O)C4=CC5=C(C=C4)C(=O)OC5=O
InChI
InChI=1S/C21H15N5O4S/c27-17(11-5-6-14-15(9-11)19(29)30-18(14)28)24-21-26-25-20(31-21)22-8-7-12-10-23-16-4-2-1-3-13(12)16/h1-6,9-10,23H,7-8H2,(H,22,25)(H,24,26,27)
InChIKey
HEUMDHPPNYWSNN-UHFFFAOYSA-N
Compound name
N-[5-[2-(1H-indol-3-yl)ethylamino]-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

6
Patents

433.08447 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.09175 195.6
[M+Na]+ 456.07369 205.4
[M-H]- 432.07719 205.6
[M+NH4]+ 451.11829 206.8
[M+K]+ 472.04763 200.9
[M+H-H2O]+ 416.08173 189.4
[M+HCOO]- 478.08267 212.6
[M+CH3COO]- 492.09832 205.7
[M+Na-2H]- 454.05914 195.3
[M]+ 433.08392 201.9
[M]- 433.08502 201.9
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.