CID 19781

Brn 2819720

Structural Information

Molecular Formula

C₂₁H₂₅NO₃

SMILES

CC1=C(C(=C(C=C1)C(C)C)OC(=O)C)C(=O)NCCC2=CC=CC=C2

InChI

InChI=1S/C21H25NO3/c1-14(2)18-11-10-15(3)19(20(18)25-16(4)23)21(24)22-13-12-17-8-6-5-7-9-17/h5-11,14H,12-13H2,1-4H3,(H,22,24)

InChIKey

MPHSELCRHZKAAK-UHFFFAOYSA-N

Compound name

[3-methyl-2-(2-phenylethylcarbamoyl)-6-propan-2-ylphenyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 339.18344 Da
Monoisotopic Mass: 4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	340.190716	183.5
[M+Na]+	362.172658	188.5
[M-H]-	338.176164	189.9
[M+NH4]+	357.217263	196.7
[M+K]+	378.146598	185.4
[M+H-H2O]+	322.180700	175.0
[M+HCOO]-	384.181641	204.5
[M+CH3COO]-	398.197291	217.2
[M+Na-2H]-	360.158106	182.4
[M]+	339.18289142	186.4
[M]-	339.18398858	186.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.