CID 9883436

Kw-4490

Structural Information

Molecular Formula
C17H19NO5
SMILES
COC1=C2C(=C(C=C1)C3(CCC(CC3)C(=O)O)C#N)OCCO2
InChI
InChI=1S/C17H19NO5/c1-21-13-3-2-12(14-15(13)23-9-8-22-14)17(10-18)6-4-11(5-7-17)16(19)20/h2-3,11H,4-9H2,1H3,(H,19,20)
InChIKey
SBCKAEJLDHJBNZ-UHFFFAOYSA-N
Compound name
4-cyano-4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-8-yl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

30
Patents

317.1263 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.13358 174.3
[M+Na]+ 340.11552 184.8
[M+NH4]+ 335.16012 179.0
[M+K]+ 356.08946 175.1
[M-H]- 316.11902 171.6
[M+Na-2H]- 338.10097 175.8
[M]+ 317.12575 174.2
[M]- 317.12685 174.2
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