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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.19072 183.5
[M+Na]+ 362.17266 188.5
[M-H]- 338.17616 189.9
[M+NH4]+ 357.21726 196.7
[M+K]+ 378.14660 185.4
[M+H-H2O]+ 322.18070 175.0
[M+HCOO]- 384.18164 204.5
[M+CH3COO]- 398.19729 217.2
[M+Na-2H]- 360.15811 182.4
[M]+ 339.18289 186.4
[M]- 339.18399 186.4
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.