CID 680502

545395-94-6

Structural Information

Molecular Formula
C21H23NO3
SMILES
CC(C)(C)C1=CC=C(C=C1)/C=C/C(=O)NC2=CC3=C(C=C2)OCCO3
InChI
InChI=1S/C21H23NO3/c1-21(2,3)16-7-4-15(5-8-16)6-11-20(23)22-17-9-10-18-19(14-17)25-13-12-24-18/h4-11,14H,12-13H2,1-3H3,(H,22,23)/b11-6+
InChIKey
GZTFUVZVLYUPRG-IZZDOVSWSA-N
Compound name
(E)-3-(4-tert-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

93
References

475
Patents

337.1678 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.17508 182.9
[M+Na]+ 360.15702 187.8
[M-H]- 336.16052 190.9
[M+NH4]+ 355.20162 194.3
[M+K]+ 376.13096 185.7
[M+H-H2O]+ 320.16506 174.6
[M+HCOO]- 382.16600 199.4
[M+CH3COO]- 396.18165 213.0
[M+Na-2H]- 358.14247 188.5
[M]+ 337.16725 183.1
[M]- 337.16835 183.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe