CID 23391215

Meochbzocp

Structural Information

Molecular Formula
C21H21NO3
SMILES
COC1CCC(CC1)C2=CC=C(C=C2)C(=O)OC3=CC=C(C=C3)C#N
InChI
InChI=1S/C21H21NO3/c1-24-19-12-8-17(9-13-19)16-4-6-18(7-5-16)21(23)25-20-10-2-15(14-22)3-11-20/h2-7,10-11,17,19H,8-9,12-13H2,1H3
InChIKey
IFGPTELHWXCOSO-UHFFFAOYSA-N
Compound name
(4-cyanophenyl) 4-(4-methoxycyclohexyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

335.15213 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.15941 182.7
[M+Na]+ 358.14135 190.3
[M-H]- 334.14485 189.6
[M+NH4]+ 353.18595 194.2
[M+K]+ 374.11529 183.3
[M+H-H2O]+ 318.14939 167.3
[M+HCOO]- 380.15033 198.1
[M+CH3COO]- 394.16598 219.3
[M+Na-2H]- 356.12680 182.7
[M]+ 335.15158 176.0
[M]- 335.15268 176.0
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.