CID 9588498

109193-31-9

Structural Information

Molecular Formula
C20H22N8O3S2
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)/N=C(\N)/N/C(=N/C2=NN=C(S2)CC3=CC=CC=C3)/N)NC(=O)C
InChI
InChI=1S/C20H22N8O3S2/c1-12-10-15(8-9-16(12)23-13(2)29)33(30,31)28-19(22)24-18(21)25-20-27-26-17(32-20)11-14-6-4-3-5-7-14/h3-10H,11H2,1-2H3,(H,23,29)(H5,21,22,24,25,27,28)
InChIKey
HJBAHJWKXPKDPF-UHFFFAOYSA-N
Compound name
N-[4-[(E)-[amino-[[(E)-N'-(5-benzyl-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

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.13292 204.1
[M+Na]+ 509.11486 208.9
[M+NH4]+ 504.15946 206.9
[M+K]+ 525.08880 204.8
[M-H]- 485.11836 208.5
[M+Na-2H]- 507.10031 210.7
[M]+ 486.12509 206.1
[M]- 486.12619 206.1
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

No patent data available for this compound.