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]+ 341.18596 182.4
[M+Na]+ 363.16790 190.4
[M-H]- 339.17140 188.1
[M+NH4]+ 358.21250 193.7
[M+K]+ 379.14184 184.8
[M+H-H2O]+ 323.17594 167.7
[M+HCOO]- 385.17688 196.8
[M+CH3COO]- 399.19253 224.7
[M+Na-2H]- 361.15335 184.1
[M]+ 340.17813 177.1
[M]- 340.17923 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.