CID 9884318

5-cyano-furan-2-carboxylic acid [5-hydroxymethyl-2-(4-methyl-piperidin-1-yl)-phenyl]-amide

Structural Information

Molecular Formula
C19H21N3O3
SMILES
CC1CCN(CC1)C2=C(C=C(C=C2)CO)NC(=O)C3=CC=C(O3)C#N
InChI
InChI=1S/C19H21N3O3/c1-13-6-8-22(9-7-13)17-4-2-14(12-23)10-16(17)21-19(24)18-5-3-15(11-20)25-18/h2-5,10,13,23H,6-9,12H2,1H3,(H,21,24)
InChIKey
NNPCFFIJVKYGHR-UHFFFAOYSA-N
Compound name
5-cyano-N-[5-(hydroxymethyl)-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

22
Patents

339.1583 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.16558 182.1
[M+Na]+ 362.14752 189.5
[M-H]- 338.15102 187.3
[M+NH4]+ 357.19212 191.9
[M+K]+ 378.12146 183.9
[M+H-H2O]+ 322.15556 166.5
[M+HCOO]- 384.15650 196.2
[M+CH3COO]- 398.17215 219.9
[M+Na-2H]- 360.13297 180.8
[M]+ 339.15775 174.5
[M]- 339.15885 174.5
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