CID 510235

Schembl7485006

Structural Information

Molecular Formula
C17H15IN4OS
SMILES
C1=CC=C(C=C1)CCNC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)I
InChI
InChI=1S/C17H15IN4OS/c18-14-8-6-13(7-9-14)15(23)20-17-22-21-16(24-17)19-11-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,21)(H,20,22,23)
InChIKey
IPUDQARVBMKHRL-UHFFFAOYSA-N
Compound name
4-iodo-N-[5-(2-phenylethylamino)-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

450.00113 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.00841 188.2
[M+Na]+ 472.99035 188.0
[M-H]- 448.99385 188.0
[M+NH4]+ 468.03495 195.5
[M+K]+ 488.96429 187.7
[M+H-H2O]+ 432.99839 174.8
[M+HCOO]- 494.99933 202.2
[M+CH3COO]- 509.01498 193.6
[M+Na-2H]- 470.97580 178.5
[M]+ 450.00058 186.4
[M]- 450.00168 186.4
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