CID 9588488

109193-26-2

Structural Information

Molecular Formula
C18H18N8O3S2
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)/N=C(\N)/N/C(=N/C2=NN=C(S2)C3=CC=CC=C3)/N
InChI
InChI=1S/C18H18N8O3S2/c1-11(27)21-13-7-9-14(10-8-13)31(28,29)26-17(20)22-16(19)23-18-25-24-15(30-18)12-5-3-2-4-6-12/h2-10H,1H3,(H,21,27)(H5,19,20,22,23,25,26)
InChIKey
ZTXSCQXTTOVTHU-UHFFFAOYSA-N
Compound name
N-[4-[(E)-[amino-[[(E)-N'-(5-phenyl-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

458.09433 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.10161 200.4
[M+Na]+ 481.08355 204.5
[M-H]- 457.08705 208.8
[M+NH4]+ 476.12815 207.0
[M+K]+ 497.05749 198.8
[M+H-H2O]+ 441.09159 190.3
[M+HCOO]- 503.09253 216.6
[M+CH3COO]- 517.10818 241.7
[M+Na-2H]- 479.06900 204.8
[M]+ 458.09378 199.5
[M]- 458.09488 199.5
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.