CID 10072345

Schembl390261

Structural Information

Molecular Formula
C20H24N4O6S
SMILES
CCOC(=O)C1CCN(CC1)C2=C(C=CC(=N2)N(C)S(=O)(=O)C3=CC=CC=C3)[N+](=O)[O-]
InChI
InChI=1S/C20H24N4O6S/c1-3-30-20(25)15-11-13-23(14-12-15)19-17(24(26)27)9-10-18(21-19)22(2)31(28,29)16-7-5-4-6-8-16/h4-10,15H,3,11-14H2,1-2H3
InChIKey
ZXDVXXJLOXLGBV-UHFFFAOYSA-N
Compound name
ethyl 1-[6-[benzenesulfonyl(methyl)amino]-3-nitropyridin-2-yl]piperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

448.14166 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.14894 199.8
[M+Na]+ 471.13088 201.3
[M-H]- 447.13438 207.0
[M+NH4]+ 466.17548 204.5
[M+K]+ 487.10482 194.4
[M+H-H2O]+ 431.13892 193.2
[M+HCOO]- 493.13986 212.5
[M+CH3COO]- 507.15551 225.3
[M+Na-2H]- 469.11633 203.9
[M]+ 448.14111 198.8
[M]- 448.14221 198.8
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

patents stripe