CID 509888

Schembl7485556

Structural Information

Molecular Formula
C17H15IN4OS2
SMILES
C1=CC=C(C=C1)SCCNC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)I
InChI
InChI=1S/C17H15IN4OS2/c18-13-8-6-12(7-9-13)15(23)20-17-22-21-16(25-17)19-10-11-24-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,19,21)(H,20,22,23)
InChIKey
XYXWCYBBHFRUTO-UHFFFAOYSA-N
Compound name
4-iodo-N-[5-(2-phenylsulfanylethylamino)-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

481.9732 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 482.98048 192.9
[M+Na]+ 504.96242 193.4
[M-H]- 480.96592 192.5
[M+NH4]+ 500.00702 199.6
[M+K]+ 520.93636 191.7
[M+H-H2O]+ 464.97046 180.4
[M+HCOO]- 526.97140 202.0
[M+CH3COO]- 540.98705 197.7
[M+Na-2H]- 502.94787 182.4
[M]+ 481.97265 192.1
[M]- 481.97375 192.1
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