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

0
Patents

327.18344 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.19072 181.3
[M+Na]+ 350.17266 183.7
[M-H]- 326.17616 188.1
[M+NH4]+ 345.21726 194.6
[M+K]+ 366.14660 182.5
[M+H-H2O]+ 310.18070 172.0
[M+HCOO]- 372.18164 202.9
[M+CH3COO]- 386.19729 215.4
[M+Na-2H]- 348.15811 182.1
[M]+ 327.18289 184.6
[M]- 327.18399 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.