CID 509791

Schembl7483752

Structural Information

Molecular Formula
C15H15IN6OS
SMILES
C1=CC(=CC=C1C(=O)NC2=NN=C(S2)NCCCN3C=CN=C3)I
InChI
InChI=1S/C15H15IN6OS/c16-12-4-2-11(3-5-12)13(23)19-15-21-20-14(24-15)18-6-1-8-22-9-7-17-10-22/h2-5,7,9-10H,1,6,8H2,(H,18,20)(H,19,21,23)
InChIKey
ZSOYRMXHTVYDLN-UHFFFAOYSA-N
Compound name
N-[5-(3-imidazol-1-ylpropylamino)-1,3,4-thiadiazol-2-yl]-4-iodobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

454.0073 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.01458 183.1
[M+Na]+ 476.99652 185.0
[M-H]- 453.00002 182.2
[M+NH4]+ 472.04112 190.1
[M+K]+ 492.97046 185.3
[M+H-H2O]+ 437.00456 169.8
[M+HCOO]- 499.00550 197.9
[M+CH3COO]- 513.02115 189.3
[M+Na-2H]- 474.98197 173.3
[M]+ 454.00675 184.2
[M]- 454.00785 184.2
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