CID 9588508

109193-53-5

Structural Information

Molecular Formula
C20H22N8O4S2
SMILES
CC1=C(C=CC(=C1)S(=O)(=O)/N=C(\N)/N/C(=N/C2=NN=C(S2)C3=CC=C(C=C3)OC)/N)NC(=O)C
InChI
InChI=1S/C20H22N8O4S2/c1-11-10-15(8-9-16(11)23-12(2)29)34(30,31)28-19(22)24-18(21)25-20-27-26-17(33-20)13-4-6-14(32-3)7-5-13/h4-10H,1-3H3,(H,23,29)(H5,21,22,24,25,27,28)
InChIKey
MZYRHYSHQSHGNW-UHFFFAOYSA-N
Compound name
N-[4-[(E)-[amino-[[(E)-N'-[5-(4-methoxyphenyl)-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

502.12054 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 503.12782 213.4
[M+Na]+ 525.10976 217.4
[M-H]- 501.11326 221.9
[M+NH4]+ 520.15436 218.4
[M+K]+ 541.08370 212.2
[M+H-H2O]+ 485.11780 203.1
[M+HCOO]- 547.11874 228.9
[M+CH3COO]- 561.13439 252.3
[M+Na-2H]- 523.09521 216.1
[M]+ 502.11999 215.0
[M]- 502.12109 215.0
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.