CID 275548

4-((benzylamino)methyl)benzoic acid

Structural Information

Molecular Formula
C15H15NO2
SMILES
C1=CC=C(C=C1)CNCC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C15H15NO2/c17-15(18)14-8-6-13(7-9-14)11-16-10-12-4-2-1-3-5-12/h1-9,16H,10-11H2,(H,17,18)
InChIKey
XRCNKDDGDMDMDE-UHFFFAOYSA-N
Compound name
4-[(benzylamino)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

241.11028 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.11756 154.2
[M+Na]+ 264.09950 159.9
[M-H]- 240.10300 159.3
[M+NH4]+ 259.14410 170.2
[M+K]+ 280.07344 155.8
[M+H-H2O]+ 224.10754 146.6
[M+HCOO]- 286.10848 177.4
[M+CH3COO]- 300.12413 192.6
[M+Na-2H]- 262.08495 159.7
[M]+ 241.10973 152.9
[M]- 241.11083 152.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe