CID 509814

Schembl7489033

Structural Information

Molecular Formula
C16H12N4O2S2
SMILES
C1=CC=C2C(=C1)C=C(S2)C(=O)NC3=NN=C(S3)NCC4=CC=CO4
InChI
InChI=1S/C16H12N4O2S2/c21-14(13-8-10-4-1-2-6-12(10)23-13)18-16-20-19-15(24-16)17-9-11-5-3-7-22-11/h1-8H,9H2,(H,17,19)(H,18,20,21)
InChIKey
TWNOERNQOBUQPP-UHFFFAOYSA-N
Compound name
N-[5-(furan-2-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

356.04016 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.04744 176.2
[M+Na]+ 379.02938 188.7
[M-H]- 355.03288 187.9
[M+NH4]+ 374.07398 192.6
[M+K]+ 395.00332 184.7
[M+H-H2O]+ 339.03742 171.3
[M+HCOO]- 401.03836 195.3
[M+CH3COO]- 415.05401 189.2
[M+Na-2H]- 377.01483 177.9
[M]+ 356.03961 184.7
[M]- 356.04071 184.7
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