CID 19815003

144761-91-1

Structural Information

Molecular Formula
C18H21NO3
SMILES
CC(CC(NC1=CC=CC=C1C(=O)OC)O)C2=CC=CC=C2
InChI
InChI=1S/C18H21NO3/c1-13(14-8-4-3-5-9-14)12-17(20)19-16-11-7-6-10-15(16)18(21)22-2/h3-11,13,17,19-20H,12H2,1-2H3
InChIKey
AEARHBYNCLPVFQ-UHFFFAOYSA-N
Compound name
methyl 2-[(1-hydroxy-3-phenylbutyl)amino]benzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

139
Patents

299.15213 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.15941 171.8
[M+Na]+ 322.14135 175.5
[M-H]- 298.14485 176.5
[M+NH4]+ 317.18595 185.3
[M+K]+ 338.11529 172.5
[M+H-H2O]+ 282.14939 163.6
[M+HCOO]- 344.15033 192.1
[M+CH3COO]- 358.16598 204.9
[M+Na-2H]- 320.12680 173.2
[M]+ 299.15158 171.7
[M]- 299.15268 171.7
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

patents stripe