CID 86178873

Methyl 4-[2-(2-aminophenyl)ethynyl]benzoate

Structural Information

Molecular Formula
C16H13NO2
SMILES
COC(=O)C1=CC=C(C=C1)C#CC2=CC=CC=C2N
InChI
InChI=1S/C16H13NO2/c1-19-16(18)14-10-7-12(8-11-14)6-9-13-4-2-3-5-15(13)17/h2-5,7-8,10-11H,17H2,1H3
InChIKey
UDBFIZQGVFLZSY-UHFFFAOYSA-N
Compound name
methyl 4-[2-(2-aminophenyl)ethynyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

251.09464 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.101916 164.1
[M+Na]+ 274.083858 173.9
[M-H]- 250.087364 168.0
[M+NH4]+ 269.128463 178.6
[M+K]+ 290.057798 167.5
[M+H-H2O]+ 234.091900 150.6
[M+HCOO]- 296.092841 181.8
[M+CH3COO]- 310.108491 201.7
[M+Na-2H]- 272.069306 166.0
[M]+ 251.09409142 157.8
[M]- 251.09518858 157.8
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