CID 11957394

4-{(1e)-3-oxo-3-[(2-phenylethyl)amino]prop-1-en-1-yl}-1,2-phenylene diacetate

Structural Information

Molecular Formula
C21H21NO5
SMILES
CC(=O)OC1=C(C=C(C=C1)/C=C/C(=O)NCCC2=CC=CC=C2)OC(=O)C
InChI
InChI=1S/C21H21NO5/c1-15(23)26-19-10-8-18(14-20(19)27-16(2)24)9-11-21(25)22-13-12-17-6-4-3-5-7-17/h3-11,14H,12-13H2,1-2H3,(H,22,25)/b11-9+
InChIKey
GARHCDOTUULBOQ-PKNBQFBNSA-N
Compound name
[2-acetyloxy-4-[(E)-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

367.14197 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.14925 187.6
[M+Na]+ 390.13119 192.1
[M-H]- 366.13469 193.7
[M+NH4]+ 385.17579 199.0
[M+K]+ 406.10513 189.0
[M+H-H2O]+ 350.13923 178.5
[M+HCOO]- 412.14017 209.4
[M+CH3COO]- 426.15582 217.4
[M+Na-2H]- 388.11664 187.5
[M]+ 367.14142 191.3
[M]- 367.14252 191.3
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

No patent data available for this compound.