CID 9555881

Nsc647121

Structural Information

Molecular Formula
C22H17N5O5S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N/N=C/C2=C(C(=C(O2)C3=CC=NC=C3)C4=CC=NC=C4)[N+](=O)[O-]
InChI
InChI=1S/C22H17N5O5S/c1-15-2-4-18(5-3-15)33(30,31)26-25-14-19-21(27(28)29)20(16-6-10-23-11-7-16)22(32-19)17-8-12-24-13-9-17/h2-14,26H,1H3/b25-14+
InChIKey
LKEZLVJKQQBHLX-AFUMVMLFSA-N
Compound name
4-methyl-N-[(E)-(3-nitro-4,5-dipyridin-4-ylfuran-2-yl)methylideneamino]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.09503 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.10231 207.1
[M+Na]+ 486.08425 212.8
[M-H]- 462.08775 220.1
[M+NH4]+ 481.12885 211.7
[M+K]+ 502.05819 203.8
[M+H-H2O]+ 446.09229 200.0
[M+HCOO]- 508.09323 227.1
[M+CH3COO]- 522.10888 229.0
[M+Na-2H]- 484.06970 214.6
[M]+ 463.09448 208.9
[M]- 463.09558 208.9
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.