CID 5745482

2h-1-benzopyran-2-one, 8-((cyclohexyl(1-methylethyl)amino)methyl)-7-hydroxy-4-methyl-, hydrochloride

Structural Information

Molecular Formula
C20H27NO3
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2CN(C3CCCCC3)C(C)C)O
InChI
InChI=1S/C20H27NO3/c1-13(2)21(15-7-5-4-6-8-15)12-17-18(22)10-9-16-14(3)11-19(23)24-20(16)17/h9-11,13,15,22H,4-8,12H2,1-3H3
InChIKey
XMBUYSHHIMRXTE-UHFFFAOYSA-N
Compound name
8-[[cyclohexyl(propan-2-yl)amino]methyl]-7-hydroxy-4-methylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.1991 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.20638 179.6
[M+Na]+ 352.18832 184.3
[M-H]- 328.19182 187.1
[M+NH4]+ 347.23292 192.8
[M+K]+ 368.16226 182.3
[M+H-H2O]+ 312.19636 171.2
[M+HCOO]- 374.19730 196.1
[M+CH3COO]- 388.21295 215.9
[M+Na-2H]- 350.17377 180.6
[M]+ 329.19855 179.0
[M]- 329.19965 179.0
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.