CID 217317

4-(2-aminoethyl)phenyl 2-methylbenzoate hydrochloride

Structural Information

Molecular Formula
C16H17NO2
SMILES
CC1=CC=CC=C1C(=O)OC2=CC=C(C=C2)CCN
InChI
InChI=1S/C16H17NO2/c1-12-4-2-3-5-15(12)16(18)19-14-8-6-13(7-9-14)10-11-17/h2-9H,10-11,17H2,1H3
InChIKey
HPHSFWGLRMNADT-UHFFFAOYSA-N
Compound name
[4-(2-aminoethyl)phenyl] 2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.12593 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.13321 159.4
[M+Na]+ 278.11515 166.1
[M-H]- 254.11865 165.7
[M+NH4]+ 273.15975 175.8
[M+K]+ 294.08909 162.4
[M+H-H2O]+ 238.12319 151.6
[M+HCOO]- 300.12413 183.2
[M+CH3COO]- 314.13978 198.0
[M+Na-2H]- 276.10060 163.0
[M]+ 255.12538 159.7
[M]- 255.12648 159.7
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.