CID 509756

Schembl7484385

Structural Information

Molecular Formula
C15H12IN5OS
SMILES
C1=CC(=CC=C1C(=O)NC2=NN=C(S2)NCC3=CC=NC=C3)I
InChI
InChI=1S/C15H12IN5OS/c16-12-3-1-11(2-4-12)13(22)19-15-21-20-14(23-15)18-9-10-5-7-17-8-6-10/h1-8H,9H2,(H,18,20)(H,19,21,22)
InChIKey
WYXFIUQNKGIJCK-UHFFFAOYSA-N
Compound name
4-iodo-N-[5-(pyridin-4-ylmethylamino)-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

436.98074 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.98802 181.0
[M+Na]+ 459.96996 181.8
[M-H]- 435.97346 180.1
[M+NH4]+ 455.01456 187.7
[M+K]+ 475.94390 181.6
[M+H-H2O]+ 419.97800 167.4
[M+HCOO]- 481.97894 194.6
[M+CH3COO]- 495.99459 186.8
[M+Na-2H]- 457.95541 172.7
[M]+ 436.98019 179.1
[M]- 436.98129 179.1
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