CID 164618915

Chembl4869225

Structural Information

Molecular Formula
C18H22N4O8S
SMILES
CC1=C2C(=CC(=C1O)[N+](=O)[O-])C=C(C(=O)O2)C(=O)NC3CCN(CC3)S(=O)(=O)N(C)C
InChI
InChI=1S/C18H22N4O8S/c1-10-15(23)14(22(26)27)9-11-8-13(18(25)30-16(10)11)17(24)19-12-4-6-21(7-5-12)31(28,29)20(2)3/h8-9,12,23H,4-7H2,1-3H3,(H,19,24)
InChIKey
NIKSKCILFGJPTP-UHFFFAOYSA-N
Compound name
N-[1-(dimethylsulfamoyl)piperidin-4-yl]-7-hydroxy-8-methyl-6-nitro-2-oxochromene-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

454.11584 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.12312 195.9
[M+Na]+ 477.10506 198.7
[M-H]- 453.10856 202.0
[M+NH4]+ 472.14966 200.9
[M+K]+ 493.07900 193.9
[M+H-H2O]+ 437.11310 191.4
[M+HCOO]- 499.11404 207.7
[M+CH3COO]- 513.12969 229.7
[M+Na-2H]- 475.09051 202.0
[M]+ 454.11529 196.7
[M]- 454.11639 196.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.