CID 175737

Orthobenzoic acid, p-cyano-, cyclic ester with 2-cyclohexyl-2-(hydroxymethyl)-1,3-propanediol

Structural Information

Molecular Formula
C18H21NO3
SMILES
C1CCC(CC1)C23COC(OC2)(OC3)C4=CC=C(C=C4)C#N
InChI
InChI=1S/C18H21NO3/c19-10-14-6-8-16(9-7-14)18-20-11-17(12-21-18,13-22-18)15-4-2-1-3-5-15/h6-9,15H,1-5,11-13H2
InChIKey
QZPUAORHIAULHL-UHFFFAOYSA-N
Compound name
4-(4-cyclohexyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

299.15213 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.159406 160.3
[M+Na]+ 322.141348 168.5
[M-H]- 298.144854 163.5
[M+NH4]+ 317.185953 177.2
[M+K]+ 338.115288 160.5
[M+H-H2O]+ 282.149390 145.9
[M+HCOO]- 344.150331 164.6
[M+CH3COO]- 358.165981 168.6
[M+Na-2H]- 320.126796 171.3
[M]+ 299.15158142 155.4
[M]- 299.15267858 155.4
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