CID 473360

4-[(2,5-dihydroxyphenyl)methylamino]benzoic acid

Structural Information

Molecular Formula
C14H13NO4
SMILES
C1=CC(=CC=C1C(=O)O)NCC2=C(C=CC(=C2)O)O
InChI
InChI=1S/C14H13NO4/c16-12-5-6-13(17)10(7-12)8-15-11-3-1-9(2-4-11)14(18)19/h1-7,15-17H,8H2,(H,18,19)
InChIKey
SQSOZLKKUXKFJQ-UHFFFAOYSA-N
Compound name
4-[(2,5-dihydroxyphenyl)methylamino]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

129
Patents

259.08447 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.09175 156.0
[M+Na]+ 282.07369 162.8
[M-H]- 258.07719 159.3
[M+NH4]+ 277.11829 170.3
[M+K]+ 298.04763 158.7
[M+H-H2O]+ 242.08173 149.0
[M+HCOO]- 304.08267 176.8
[M+CH3COO]- 318.09832 191.8
[M+Na-2H]- 280.05914 159.7
[M]+ 259.08392 154.4
[M]- 259.08502 154.4
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