CID 509912

Schembl7483855

Structural Information

Molecular Formula
C17H13N5OS2
SMILES
C1=CC=C2C(=C1)C=C(S2)C(=O)NC3=NN=C(S3)NCC4=CC=NC=C4
InChI
InChI=1S/C17H13N5OS2/c23-15(14-9-12-3-1-2-4-13(12)24-14)20-17-22-21-16(25-17)19-10-11-5-7-18-8-6-11/h1-9H,10H2,(H,19,21)(H,20,22,23)
InChIKey
PNOPLZLFXIZVSO-UHFFFAOYSA-N
Compound name
N-[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

367.05615 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.06343 176.9
[M+Na]+ 390.04537 187.9
[M-H]- 366.04887 185.4
[M+NH4]+ 385.08997 190.7
[M+K]+ 406.01931 181.0
[M+H-H2O]+ 350.05341 169.8
[M+HCOO]- 412.05435 192.6
[M+CH3COO]- 426.07000 188.1
[M+Na-2H]- 388.03082 179.9
[M]+ 367.05560 181.7
[M]- 367.05670 181.7
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