CID 56829

Phenoxyacetic acid alpha-((isopropylmethylamino)methyl)benzyl ester hydrochloride

Structural Information

Molecular Formula
C20H25NO3
SMILES
CC(C)N(C)CC(C1=CC=CC=C1)OC(=O)COC2=CC=CC=C2
InChI
InChI=1S/C20H25NO3/c1-16(2)21(3)14-19(17-10-6-4-7-11-17)24-20(22)15-23-18-12-8-5-9-13-18/h4-13,16,19H,14-15H2,1-3H3
InChIKey
VQHPKLWWXVUQIT-UHFFFAOYSA-N
Compound name
[2-[methyl(propan-2-yl)amino]-1-phenylethyl] 2-phenoxyacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

327.18344 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.190716 181.3
[M+Na]+ 350.172658 183.7
[M-H]- 326.176164 188.1
[M+NH4]+ 345.217263 194.6
[M+K]+ 366.146598 182.5
[M+H-H2O]+ 310.180700 172.0
[M+HCOO]- 372.181641 202.9
[M+CH3COO]- 386.197291 215.4
[M+Na-2H]- 348.158106 182.1
[M]+ 327.18289142 184.6
[M]- 327.18398858 184.6
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

No patent data available for this compound.