CID 40216

52073-27-5

Structural Information

Molecular Formula
C18H27NO4
SMILES
CC1=C(C(=C(C=C1)C(C)C)OCCN2CCOCC2)C(=O)OC
InChI
InChI=1S/C18H27NO4/c1-13(2)15-6-5-14(3)16(18(20)21-4)17(15)23-12-9-19-7-10-22-11-8-19/h5-6,13H,7-12H2,1-4H3
InChIKey
STLWFARPOWOHSM-UHFFFAOYSA-N
Compound name
methyl 6-methyl-2-(2-morpholin-4-ylethoxy)-3-propan-2-ylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.194 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.20128 178.5
[M+Na]+ 344.18322 182.8
[M-H]- 320.18672 183.5
[M+NH4]+ 339.22782 190.0
[M+K]+ 360.15716 182.1
[M+H-H2O]+ 304.19126 169.7
[M+HCOO]- 366.19220 194.0
[M+CH3COO]- 380.20785 209.8
[M+Na-2H]- 342.16867 177.9
[M]+ 321.19345 180.8
[M]- 321.19455 180.8
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.