CID 5745484

Propanenitrile, 3-((cyclohexyl(7-hydroxy-4-methyl-2-oxo-2h-1-benzopyran-8-yl)methyl)amino)-, monohydrochloride

Structural Information

Molecular Formula
C20H24N2O3
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2CN(CCC#N)C3CCCCC3)O
InChI
InChI=1S/C20H24N2O3/c1-14-12-19(24)25-20-16(14)8-9-18(23)17(20)13-22(11-5-10-21)15-6-3-2-4-7-15/h8-9,12,15,23H,2-7,11,13H2,1H3
InChIKey
GOGUJOZSDAPDJX-UHFFFAOYSA-N
Compound name
3-[cyclohexyl-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]amino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.17868 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.185956 182.4
[M+Na]+ 363.167898 190.4
[M-H]- 339.171404 188.1
[M+NH4]+ 358.212503 193.7
[M+K]+ 379.141838 184.8
[M+H-H2O]+ 323.175940 167.7
[M+HCOO]- 385.176881 196.8
[M+CH3COO]- 399.192531 224.7
[M+Na-2H]- 361.153346 184.1
[M]+ 340.17813142 177.1
[M]- 340.17922858 177.1
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.