CID 52940465

Ml291

Structural Information

Molecular Formula
C16H16ClN3O6S
SMILES
C1CN(CCC1Cl)S(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C16H16ClN3O6S/c17-11-7-9-19(10-8-11)27(24,25)13-3-1-12(2-4-13)18-16(21)14-5-6-15(26-14)20(22)23/h1-6,11H,7-10H2,(H,18,21)
InChIKey
XKMLYHZJKCRLOI-UHFFFAOYSA-N
Compound name
N-[4-(4-chloropiperidin-1-yl)sulfonylphenyl]-5-nitrofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

413.04483 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.05211 191.0
[M+Na]+ 436.03405 194.8
[M-H]- 412.03755 199.8
[M+NH4]+ 431.07865 199.6
[M+K]+ 452.00799 187.5
[M+H-H2O]+ 396.04209 188.1
[M+HCOO]- 458.04303 201.4
[M+CH3COO]- 472.05868 211.2
[M+Na-2H]- 434.01950 194.6
[M]+ 413.04428 190.9
[M]- 413.04538 190.9
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

patents stripe