CID 44144412

14436-50-1

Structural Information

Molecular Formula
C18H27NO4
SMILES
CCN(CC)CCOC(=O)C(C)(C1=CC=CC=C1)C(=O)OCC
InChI
InChI=1S/C18H27NO4/c1-5-19(6-2)13-14-23-17(21)18(4,16(20)22-7-3)15-11-9-8-10-12-15/h8-12H,5-7,13-14H2,1-4H3
InChIKey
PBJBVIHLBRYRQC-UHFFFAOYSA-N
Compound name
1-O-[2-(diethylamino)ethyl] 3-O-ethyl 2-methyl-2-phenylpropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

451
Patents

321.194 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.20128 179.5
[M+Na]+ 344.18322 182.7
[M-H]- 320.18672 183.3
[M+NH4]+ 339.22782 193.8
[M+K]+ 360.15716 182.5
[M+H-H2O]+ 304.19126 171.8
[M+HCOO]- 366.19220 200.3
[M+CH3COO]- 380.20785 213.7
[M+Na-2H]- 342.16867 181.0
[M]+ 321.19345 185.6
[M]- 321.19455 185.6
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

patents stripe