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

6
Patents

266.10553 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.11281 158.3
[M+Na]+ 289.09475 166.2
[M-H]- 265.09825 162.6
[M+NH4]+ 284.13935 174.4
[M+K]+ 305.06869 160.3
[M+H-H2O]+ 249.10279 150.7
[M+HCOO]- 311.10373 180.3
[M+CH3COO]- 325.11938 169.8
[M+Na-2H]- 287.08020 163.9
[M]+ 266.10498 157.6
[M]- 266.10608 157.6
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

patents stripe