CID 28983863

4-[benzyl(ethyl)amino]benzoic acid

Structural Information

Molecular Formula
C16H17NO2
SMILES
CCN(CC1=CC=CC=C1)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C16H17NO2/c1-2-17(12-13-6-4-3-5-7-13)15-10-8-14(9-11-15)16(18)19/h3-11H,2,12H2,1H3,(H,18,19)
InChIKey
XRNGEQAOTMIKSR-UHFFFAOYSA-N
Compound name
4-[benzyl(ethyl)amino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.12593 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.13321 158.9
[M+Na]+ 278.11515 164.3
[M-H]- 254.11865 165.3
[M+NH4]+ 273.15975 175.0
[M+K]+ 294.08909 161.4
[M+H-H2O]+ 238.12319 150.9
[M+HCOO]- 300.12413 182.3
[M+CH3COO]- 314.13978 199.0
[M+Na-2H]- 276.10060 163.1
[M]+ 255.12538 159.3
[M]- 255.12648 159.3
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.