CID 9588924

160857-60-3

Structural Information

Molecular Formula
C21H22N6O6S
SMILES
CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NN2CCC(=CC2)C(=O)N/N=C/C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C21H22N6O6S/c1-15(28)23-18-4-8-20(9-5-18)34(32,33)25-26-12-10-17(11-13-26)21(29)24-22-14-16-2-6-19(7-3-16)27(30)31/h2-10,14,25H,11-13H2,1H3,(H,23,28)(H,24,29)/b22-14+
InChIKey
WBIRXFXJIHKEOE-HYARGMPZSA-N
Compound name
1-[(4-acetamidophenyl)sulfonylamino]-N-[(E)-(4-nitrophenyl)methylideneamino]-3,6-dihydro-2H-pyridine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.13214 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.13942 203.5
[M+Na]+ 509.12136 203.0
[M-H]- 485.12486 211.4
[M+NH4]+ 504.16596 206.6
[M+K]+ 525.09530 195.1
[M+H-H2O]+ 469.12940 196.3
[M+HCOO]- 531.13034 221.4
[M+CH3COO]- 545.14599 237.5
[M+Na-2H]- 507.10681 210.8
[M]+ 486.13159 199.9
[M]- 486.13269 199.9
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.