CID 15918496

B3chcaadcp

Structural Information

Molecular Formula
C28H36N2O4
SMILES
CCCC1CCC(CC1)C(=O)OC2=C(C(=C(C=C2)OC(=O)C3CCC(CC3)CCC)C#N)C#N
InChI
InChI=1S/C28H36N2O4/c1-3-5-19-7-11-21(12-8-19)27(31)33-25-15-16-26(24(18-30)23(25)17-29)34-28(32)22-13-9-20(6-4-2)10-14-22/h15-16,19-22H,3-14H2,1-2H3
InChIKey
IXJWACSDDVRTBR-UHFFFAOYSA-N
Compound name
[2,3-dicyano-4-(4-propylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.26752 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.274796 206.0
[M+Na]+ 487.256738 212.1
[M-H]- 463.260244 210.6
[M+NH4]+ 482.301343 211.1
[M+K]+ 503.230678 203.9
[M+H-H2O]+ 447.264780 189.1
[M+HCOO]- 509.265721 210.9
[M+CH3COO]- 523.281371 249.9
[M+Na-2H]- 485.242186 199.4
[M]+ 464.26697142 196.0
[M]- 464.26806858 196.0
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.