CID 509924

Schembl7486742

Structural Information

Molecular Formula
C19H17N5OS2
SMILES
C1=CC=C(C=C1)NCCNC2=NN=C(S2)NC(=O)C3=CC4=CC=CC=C4S3
InChI
InChI=1S/C19H17N5OS2/c25-17(16-12-13-6-4-5-9-15(13)26-16)22-19-24-23-18(27-19)21-11-10-20-14-7-2-1-3-8-14/h1-9,12,20H,10-11H2,(H,21,23)(H,22,24,25)
InChIKey
YJJAMENIOHHAIJ-UHFFFAOYSA-N
Compound name
N-[5-(2-anilinoethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

395.08746 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.09474 182.7
[M+Na]+ 418.07668 191.6
[M-H]- 394.08018 191.7
[M+NH4]+ 413.12128 196.1
[M+K]+ 434.05062 184.4
[M+H-H2O]+ 378.08472 175.3
[M+HCOO]- 440.08566 199.7
[M+CH3COO]- 454.10131 193.0
[M+Na-2H]- 416.06213 186.3
[M]+ 395.08691 187.0
[M]- 395.08801 187.0
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