CID 509335

Schembl7484981

Structural Information

Molecular Formula
C16H14IN5O3S2
SMILES
C1=CC(=CC=C1CNC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)I)S(=O)(=O)N
InChI
InChI=1S/C16H14IN5O3S2/c17-12-5-3-11(4-6-12)14(23)20-16-22-21-15(26-16)19-9-10-1-7-13(8-2-10)27(18,24)25/h1-8H,9H2,(H,19,21)(H2,18,24,25)(H,20,22,23)
InChIKey
MDTVPERIAQIQDF-UHFFFAOYSA-N
Compound name
4-iodo-N-[5-[(4-sulfamoylphenyl)methylamino]-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

514.95825 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.96553 206.4
[M+Na]+ 537.94747 206.7
[M-H]- 513.95097 205.9
[M+NH4]+ 532.99207 210.9
[M+K]+ 553.92141 205.4
[M+H-H2O]+ 497.95551 194.0
[M+HCOO]- 559.95645 214.9
[M+CH3COO]- 573.97210 228.4
[M+Na-2H]- 535.93292 196.8
[M]+ 514.95770 204.5
[M]- 514.95880 204.5
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