CID 3077849

135726-59-9

Structural Information

Molecular Formula
C18H25NO5
SMILES
CC1=CC=C(C=C1)CNC(=O)C(CCOC(=O)C)C2(OCCO2)C
InChI
InChI=1S/C18H25NO5/c1-13-4-6-15(7-5-13)12-19-17(21)16(8-9-22-14(2)20)18(3)23-10-11-24-18/h4-7,16H,8-12H2,1-3H3,(H,19,21)
InChIKey
OENIEGIWPJQZRU-UHFFFAOYSA-N
Compound name
[3-(2-methyl-1,3-dioxolan-2-yl)-4-[(4-methylphenyl)methylamino]-4-oxobutyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.17328 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.180556 181.9
[M+Na]+ 358.162498 185.3
[M-H]- 334.166004 189.0
[M+NH4]+ 353.207103 195.8
[M+K]+ 374.136438 186.3
[M+H-H2O]+ 318.170540 175.3
[M+HCOO]- 380.171481 200.4
[M+CH3COO]- 394.187131 210.6
[M+Na-2H]- 356.147946 182.8
[M]+ 335.17273142 185.3
[M]- 335.17382858 185.3
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.