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

6
Patents

299.15213 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.15941 160.3
[M+Na]+ 322.14135 168.5
[M-H]- 298.14485 163.5
[M+NH4]+ 317.18595 177.2
[M+K]+ 338.11529 160.5
[M+H-H2O]+ 282.14939 145.9
[M+HCOO]- 344.15033 164.6
[M+CH3COO]- 358.16598 168.6
[M+Na-2H]- 320.12680 171.3
[M]+ 299.15158 155.4
[M]- 299.15268 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