CID 9861604

152630-47-2

Structural Information

Molecular Formula
C19H23NO3
SMILES
COC1=C(C=C(C=C1)C2(CCC(=O)CC2)C#N)OC3CCCC3
InChI
InChI=1S/C19H23NO3/c1-22-17-7-6-14(12-18(17)23-16-4-2-3-5-16)19(13-20)10-8-15(21)9-11-19/h6-7,12,16H,2-5,8-11H2,1H3
InChIKey
URXUAYQZIDJXGT-UHFFFAOYSA-N
Compound name
1-(3-cyclopentyloxy-4-methoxyphenyl)-4-oxocyclohexane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

122
Patents

313.1678 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.17508 175.2
[M+Na]+ 336.15702 183.4
[M-H]- 312.16052 182.6
[M+NH4]+ 331.20162 191.3
[M+K]+ 352.13096 176.0
[M+H-H2O]+ 296.16506 161.4
[M+HCOO]- 358.16600 190.7
[M+CH3COO]- 372.18165 213.8
[M+Na-2H]- 334.14247 174.7
[M]+ 313.16725 167.4
[M]- 313.16835 167.4
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