CID 3066401

2-phenoxypropionic acid alpha-((isopropylmethylamino)methyl)benzyl ester hydrochloride

Structural Information

Molecular Formula
C21H27NO3
SMILES
CC(C)N(C)CC(C1=CC=CC=C1)OC(=O)C(C)OC2=CC=CC=C2
InChI
InChI=1S/C21H27NO3/c1-16(2)22(4)15-20(18-11-7-5-8-12-18)25-21(23)17(3)24-19-13-9-6-10-14-19/h5-14,16-17,20H,15H2,1-4H3
InChIKey
GTGALYRXDWLUEC-UHFFFAOYSA-N
Compound name
[2-[methyl(propan-2-yl)amino]-1-phenylethyl] 2-phenoxypropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.1991 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.20638 185.7
[M+Na]+ 364.18832 187.4
[M-H]- 340.19182 192.3
[M+NH4]+ 359.23292 198.3
[M+K]+ 380.16226 186.6
[M+H-H2O]+ 324.19636 176.4
[M+HCOO]- 386.19730 206.0
[M+CH3COO]- 400.21295 219.2
[M+Na-2H]- 362.17377 184.7
[M]+ 341.19855 188.7
[M]- 341.19965 188.7
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.