CID 509802

Schembl7482494

Structural Information

Molecular Formula
C18H16N6O3S2
SMILES
C1=CC(=CC=C1CCNC2=NN=C(S2)NC(=O)C3=CC=C(C=C3)C#N)S(=O)(=O)N
InChI
InChI=1S/C18H16N6O3S2/c19-11-13-1-5-14(6-2-13)16(25)22-18-24-23-17(28-18)21-10-9-12-3-7-15(8-4-12)29(20,26)27/h1-8H,9-10H2,(H,21,23)(H2,20,26,27)(H,22,24,25)
InChIKey
DHTSHXODBVMDFI-UHFFFAOYSA-N
Compound name
4-cyano-N-[5-[2-(4-sulfamoylphenyl)ethylamino]-1,3,4-thiadiazol-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

428.07254 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.07982 210.8
[M+Na]+ 451.06176 219.1
[M-H]- 427.06526 215.6
[M+NH4]+ 446.10636 217.6
[M+K]+ 467.03570 212.4
[M+H-H2O]+ 411.06980 195.1
[M+HCOO]- 473.07074 219.8
[M+CH3COO]- 487.08639 234.1
[M+Na-2H]- 449.04721 210.9
[M]+ 428.07199 206.5
[M]- 428.07309 206.5
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

No patent data available for this compound.