CID 9571257

Guanacrone

Structural Information

Molecular Formula
C23H18N4O6S
SMILES
C1=CC=C2C(=C1)C(=O)C3=C(N2)C(=CC=C3)C(=O)OCC(=O)NC4=CC=C(C=C4)S(=O)(=O)/N=C/N
InChI
InChI=1S/C23H18N4O6S/c24-13-25-34(31,32)15-10-8-14(9-11-15)26-20(28)12-33-23(30)18-6-3-5-17-21(18)27-19-7-2-1-4-16(19)22(17)29/h1-11,13H,12H2,(H2,24,25)(H,26,28)(H,27,29)
InChIKey
VXYVWJRQFZDGDU-UHFFFAOYSA-N
Compound name
[2-[4-[(E)-aminomethylideneamino]sulfonylanilino]-2-oxoethyl] 9-oxo-10H-acridine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

478.0947 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.10198 206.5
[M+Na]+ 501.08392 213.1
[M-H]- 477.08742 212.9
[M+NH4]+ 496.12852 213.1
[M+K]+ 517.05786 208.0
[M+H-H2O]+ 461.09196 196.6
[M+HCOO]- 523.09290 222.7
[M+CH3COO]- 537.10855 239.6
[M+Na-2H]- 499.06937 214.1
[M]+ 478.09415 210.9
[M]- 478.09525 210.9
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.