CID 9588492

109193-28-4

Structural Information

Molecular Formula
C20H22N8O3S2
SMILES
CC1=CC=C(C=C1)C2=NN=C(S2)/N=C(\N)/N/C(=N/S(=O)(=O)C3=CC(=C(C=C3)NC(=O)C)C)/N
InChI
InChI=1S/C20H22N8O3S2/c1-11-4-6-14(7-5-11)17-26-27-20(32-17)25-18(21)24-19(22)28-33(30,31)15-8-9-16(12(2)10-15)23-13(3)29/h4-10H,1-3H3,(H,23,29)(H5,21,22,24,25,27,28)
InChIKey
GLUZPPMTYSHHDE-UHFFFAOYSA-N
Compound name
N-[4-[(E)-[amino-[[(E)-N'-[5-(4-methylphenyl)-1,3,4-thiadiazol-2-yl]carbamimidoyl]amino]methylidene]amino]sulfonyl-2-methylphenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.12564 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.13292 211.3
[M+Na]+ 509.11486 215.9
[M-H]- 485.11836 220.0
[M+NH4]+ 504.15946 217.2
[M+K]+ 525.08880 209.9
[M+H-H2O]+ 469.12290 201.2
[M+HCOO]- 531.12384 226.6
[M+CH3COO]- 545.13949 250.0
[M+Na-2H]- 507.10031 213.4
[M]+ 486.12509 211.8
[M]- 486.12619 211.8
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.