CID 3700883

74028-16-3

Structural Information

Molecular Formula

C₁₆H₁₄N₂O₂

SMILES

C1=CC=C2C(=C1)C(=CN2)CNC3=CC=C(C=C3)C(=O)O

InChI

InChI=1S/C16H14N2O2/c19-16(20)11-5-7-13(8-6-11)17-9-12-10-18-15-4-2-1-3-14(12)15/h1-8,10,17-18H,9H2,(H,19,20)

InChIKey

VUFNUVKPAYTNTE-UHFFFAOYSA-N

Compound name

4-(1H-indol-3-ylmethylamino)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 266.10553 Da
Monoisotopic Mass: 3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	267.112806	158.3
[M+Na]+	289.094748	166.2
[M-H]-	265.098254	162.6
[M+NH4]+	284.139353	174.4
[M+K]+	305.068688	160.3
[M+H-H2O]+	249.102790	150.7
[M+HCOO]-	311.103731	180.3
[M+CH3COO]-	325.119381	169.8
[M+Na-2H]-	287.080196	163.9
[M]+	266.10498142	157.6
[M]-	266.10607858	157.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe