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]+ 411.264236 193.5
[M+Na]+ 433.246178 200.5
[M-H]- 409.249684 197.3
[M+NH4]+ 428.290783 200.7
[M+K]+ 449.220118 194.0
[M+H-H2O]+ 393.254220 177.0
[M+HCOO]- 455.255161 201.6
[M+CH3COO]- 469.270811 244.3
[M+Na-2H]- 431.231626 189.6
[M]+ 410.25641142 187.2
[M]- 410.25750858 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