CID 23391216

2ochcaacp

Structural Information

Molecular Formula
C16H19NO3
SMILES
CCOC1CCC(CC1)C(=O)OC2=CC=C(C=C2)C#N
InChI
InChI=1S/C16H19NO3/c1-2-19-14-9-5-13(6-10-14)16(18)20-15-7-3-12(11-17)4-8-15/h3-4,7-8,13-14H,2,5-6,9-10H2,1H3
InChIKey
FQAGTOOHEBVXPH-UHFFFAOYSA-N
Compound name
(4-cyanophenyl) 4-ethoxycyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

273.1365 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.14378 163.2
[M+Na]+ 296.12572 170.6
[M-H]- 272.12922 168.1
[M+NH4]+ 291.17032 177.5
[M+K]+ 312.09966 166.1
[M+H-H2O]+ 256.13376 149.5
[M+HCOO]- 318.13470 179.4
[M+CH3COO]- 332.15035 208.5
[M+Na-2H]- 294.11117 164.7
[M]+ 273.13595 157.4
[M]- 273.13705 157.4
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

patents stripe