CID 6011292

331460-43-6

Structural Information

Molecular Formula
C21H22O3
SMILES
CC1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)OC(=O)C(C)(C)C
InChI
InChI=1S/C21H22O3/c1-15-5-10-17(11-6-15)19(22)14-9-16-7-12-18(13-8-16)24-20(23)21(2,3)4/h5-14H,1-4H3/b14-9+
InChIKey
VSSNYNQFARJRGZ-NTEUORMPSA-N
Compound name
[4-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]phenyl] 2,2-dimethylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.1569 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.16418 177.1
[M+Na]+ 345.14612 183.3
[M-H]- 321.14962 183.7
[M+NH4]+ 340.19072 191.3
[M+K]+ 361.12006 179.5
[M+H-H2O]+ 305.15416 169.5
[M+HCOO]- 367.15510 196.8
[M+CH3COO]- 381.17075 209.0
[M+Na-2H]- 343.13157 178.6
[M]+ 322.15635 179.7
[M]- 322.15745 179.7
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.