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 209.5
[M+Na]+ 509.11486 213.4
[M-H]- 485.11836 217.9
[M+NH4]+ 504.15946 215.2
[M+K]+ 525.08880 207.5
[M+H-H2O]+ 469.12290 199.3
[M+HCOO]- 531.12384 225.0
[M+CH3COO]- 545.13949 248.6
[M+Na-2H]- 507.10031 212.5
[M]+ 486.12509 209.6
[M]- 486.12619 209.6
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.