CID 54272876

2chcaa4odcp

Structural Information

Molecular Formula
C21H26N2O3
SMILES
CCCCOC1=C(C(=C(C=C1)OC(=O)C2CCC(CC2)CC)C#N)C#N
InChI
InChI=1S/C21H26N2O3/c1-3-5-12-25-19-10-11-20(18(14-23)17(19)13-22)26-21(24)16-8-6-15(4-2)7-9-16/h10-11,15-16H,3-9,12H2,1-2H3
InChIKey
RLJOYTRMRQOLNX-UHFFFAOYSA-N
Compound name
(4-butoxy-2,3-dicyanophenyl) 4-ethylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

354.19434 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.20162 183.4
[M+Na]+ 377.18356 191.5
[M-H]- 353.18706 187.6
[M+NH4]+ 372.22816 192.0
[M+K]+ 393.15750 185.6
[M+H-H2O]+ 337.19160 167.3
[M+HCOO]- 399.19254 192.3
[M+CH3COO]- 413.20819 236.7
[M+Na-2H]- 375.16901 180.7
[M]+ 354.19379 176.2
[M]- 354.19489 176.2
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