CID 509424

Schembl7486312

Structural Information

Molecular Formula
C13H15IN4OS2
SMILES
CCSCCNC1=NN=C(S1)NC(=O)C2=CC=C(C=C2)I
InChI
InChI=1S/C13H15IN4OS2/c1-2-20-8-7-15-12-17-18-13(21-12)16-11(19)9-3-5-10(14)6-4-9/h3-6H,2,7-8H2,1H3,(H,15,17)(H,16,18,19)
InChIKey
WCRPDAHQECBJPA-UHFFFAOYSA-N
Compound name
N-[5-(2-ethylsulfanylethylamino)-1,3,4-thiadiazol-2-yl]-4-iodobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

433.9732 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.98048 182.1
[M+Na]+ 456.96242 182.7
[M-H]- 432.96592 179.1
[M+NH4]+ 452.00702 191.1
[M+K]+ 472.93636 182.3
[M+H-H2O]+ 416.97046 170.4
[M+HCOO]- 478.97140 190.8
[M+CH3COO]- 492.98705 215.3
[M+Na-2H]- 454.94787 170.3
[M]+ 433.97265 182.3
[M]- 433.97375 182.3
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