CID 566290

5chcaa5odcp

Structural Information

Molecular Formula
C25H34N2O3
SMILES
CCCCCC1CCC(CC1)C(=O)OC2=C(C(=C(C=C2)OCCCCC)C#N)C#N
InChI
InChI=1S/C25H34N2O3/c1-3-5-7-9-19-10-12-20(13-11-19)25(28)30-24-15-14-23(29-16-8-6-4-2)21(17-26)22(24)18-27/h14-15,19-20H,3-13,16H2,1-2H3
InChIKey
FTLQVFUGWANXKV-UHFFFAOYSA-N
Compound name
(2,3-dicyano-4-pentoxyphenyl) 4-pentylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

410.25696 Da
Monoisotopic Mass

7.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.26424 193.5
[M+Na]+ 433.24618 200.5
[M-H]- 409.24968 197.3
[M+NH4]+ 428.29078 200.7
[M+K]+ 449.22012 194.0
[M+H-H2O]+ 393.25422 177.0
[M+HCOO]- 455.25516 201.6
[M+CH3COO]- 469.27081 244.3
[M+Na-2H]- 431.23163 189.6
[M]+ 410.25641 187.2
[M]- 410.25751 187.2
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