CID 510271

Schembl7481537

Structural Information

Molecular Formula
C15H16N4OS3
SMILES
CCSCCNC1=NN=C(S1)NC(=O)C2=CC3=CC=CC=C3S2
InChI
InChI=1S/C15H16N4OS3/c1-2-21-8-7-16-14-18-19-15(23-14)17-13(20)12-9-10-5-3-4-6-11(10)22-12/h3-6,9H,2,7-8H2,1H3,(H,16,18)(H,17,19,20)
InChIKey
CKJGNAGKCMLMCD-UHFFFAOYSA-N
Compound name
N-[5-(2-ethylsulfanylethylamino)-1,3,4-thiadiazol-2-yl]-1-benzothiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

364.0486 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.05588 176.1
[M+Na]+ 387.03782 186.5
[M-H]- 363.04132 181.2
[M+NH4]+ 382.08242 191.5
[M+K]+ 403.01176 179.0
[M+H-H2O]+ 347.04586 170.5
[M+HCOO]- 409.04680 186.0
[M+CH3COO]- 423.06245 186.4
[M+Na-2H]- 385.02327 177.1
[M]+ 364.04805 181.5
[M]- 364.04915 181.5
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