CID 9588512

109225-36-7

Structural Information

Molecular Formula
C19H20N8O3S2
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)/N=C(\N)/N/C(=N/C2=NN=C(S2)CC3=CC=CC=C3)/N
InChI
InChI=1S/C19H20N8O3S2/c1-12(28)22-14-7-9-15(10-8-14)32(29,30)27-18(21)23-17(20)24-19-26-25-16(31-19)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,22,28)(H5,20,21,23,24,26,27)
InChIKey
TXKRSBLZFFCMNR-UHFFFAOYSA-N
Compound name
N-[4-[(E)-[amino-[[(E)-N'-(5-benzyl-1,3,4-thiadiazol-2-yl)carbamimidoyl]amino]methylidene]amino]sulfonylphenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.11 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.11728 204.0
[M+Na]+ 495.09922 207.6
[M-H]- 471.10272 212.2
[M+NH4]+ 490.14382 210.1
[M+K]+ 511.07316 201.8
[M+H-H2O]+ 455.10726 193.8
[M+HCOO]- 517.10820 219.9
[M+CH3COO]- 531.12385 244.5
[M+Na-2H]- 493.08467 208.1
[M]+ 472.10945 203.4
[M]- 472.11055 203.4
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

No patent data available for this compound.