CID 509957

Schembl7488194

Structural Information

Molecular Formula
C21H17N5OS2
SMILES
C1=CC=C2C(=C1)C=C(S2)C(=O)NC3=NN=C(S3)NCCC4=CNC5=CC=CC=C54
InChI
InChI=1S/C21H17N5OS2/c27-19(18-11-13-5-1-4-8-17(13)28-18)24-21-26-25-20(29-21)22-10-9-14-12-23-16-7-3-2-6-15(14)16/h1-8,11-12,23H,9-10H2,(H,22,25)(H,24,26,27)
InChIKey
AEFHBEKUNPDJBH-UHFFFAOYSA-N
Compound name
N-[5-[2-(1H-indol-3-yl)ethylamino]-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

419.08746 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.09474 188.8
[M+Na]+ 442.07668 200.8
[M-H]- 418.08018 198.2
[M+NH4]+ 437.12128 203.2
[M+K]+ 458.05062 193.5
[M+H-H2O]+ 402.08472 183.7
[M+HCOO]- 464.08566 204.3
[M+CH3COO]- 478.10131 199.7
[M+Na-2H]- 440.06213 190.5
[M]+ 419.08691 195.8
[M]- 419.08801 195.8
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