CID 40655

Brn 2765550

Structural Information

Molecular Formula
C18H27NO4
SMILES
CCN(CC)C(=O)COC1=C(C=CC(=C1C(=O)OC)C)C(C)C
InChI
InChI=1S/C18H27NO4/c1-7-19(8-2)15(20)11-23-17-14(12(3)4)10-9-13(5)16(17)18(21)22-6/h9-10,12H,7-8,11H2,1-6H3
InChIKey
QOTKNEVAZVMWCS-UHFFFAOYSA-N
Compound name
methyl 2-[2-(diethylamino)-2-oxoethoxy]-6-methyl-3-propan-2-ylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.194 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.20128 177.6
[M+Na]+ 344.18322 183.0
[M-H]- 320.18672 182.4
[M+NH4]+ 339.22782 192.7
[M+K]+ 360.15716 183.0
[M+H-H2O]+ 304.19126 170.3
[M+HCOO]- 366.19220 199.0
[M+CH3COO]- 380.20785 218.0
[M+Na-2H]- 342.16867 175.1
[M]+ 321.19345 184.9
[M]- 321.19455 184.9
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.