CID 510311

Schembl7488773

Structural Information

Molecular Formula
C16H14N6OS2
SMILES
C1=CC=C2C(=C1)C=C(S2)C(=O)NC3=NN=C(S3)NCCC4=CN=CN4
InChI
InChI=1S/C16H14N6OS2/c23-14(13-7-10-3-1-2-4-12(10)24-13)20-16-22-21-15(25-16)18-6-5-11-8-17-9-19-11/h1-4,7-9H,5-6H2,(H,17,19)(H,18,21)(H,20,22,23)
InChIKey
WXTNIURGKVMHIV-UHFFFAOYSA-N
Compound name
N-[5-[2-(1H-imidazol-5-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

370.06705 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.07433 175.7
[M+Na]+ 393.05627 187.9
[M-H]- 369.05977 183.3
[M+NH4]+ 388.10087 189.7
[M+K]+ 409.03021 181.5
[M+H-H2O]+ 353.06431 169.7
[M+HCOO]- 415.06525 191.7
[M+CH3COO]- 429.08090 187.1
[M+Na-2H]- 391.04172 176.9
[M]+ 370.06650 181.8
[M]- 370.06760 181.8
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

No patent data available for this compound.