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]+ 368.149246 187.6
[M+Na]+ 390.131188 192.1
[M-H]- 366.134694 193.7
[M+NH4]+ 385.175793 199.0
[M+K]+ 406.105128 189.0
[M+H-H2O]+ 350.139230 178.5
[M+HCOO]- 412.140171 209.4
[M+CH3COO]- 426.155821 217.4
[M+Na-2H]- 388.116636 187.5
[M]+ 367.14142142 191.3
[M]- 367.14251858 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.