CID 86388

129423-62-7

Structural Information

Molecular Formula
C21H21NO3
SMILES
CC(C)(CO)COC(=O)C(=C(C1=CC=CC=C1)C2=CC=CC=C2)C#N
InChI
InChI=1S/C21H21NO3/c1-21(2,14-23)15-25-20(24)18(13-22)19(16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,23H,14-15H2,1-2H3
InChIKey
ILMOIAPKOXMYMN-UHFFFAOYSA-N
Compound name
(3-hydroxy-2,2-dimethylpropyl) 2-cyano-3,3-diphenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

11
Patents

335.15213 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.15941 190.1
[M+Na]+ 358.14135 196.0
[M-H]- 334.14485 193.1
[M+NH4]+ 353.18595 200.7
[M+K]+ 374.11529 190.2
[M+H-H2O]+ 318.14939 175.7
[M+HCOO]- 380.15033 203.7
[M+CH3COO]- 394.16598 217.1
[M+Na-2H]- 356.12680 190.0
[M]+ 335.15158 184.5
[M]- 335.15268 184.5
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