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

16
Patents

251.09464 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.10192 164.1
[M+Na]+ 274.08386 173.9
[M-H]- 250.08736 168.0
[M+NH4]+ 269.12846 178.6
[M+K]+ 290.05780 167.5
[M+H-H2O]+ 234.09190 150.6
[M+HCOO]- 296.09284 181.8
[M+CH3COO]- 310.10849 201.7
[M+Na-2H]- 272.06931 166.0
[M]+ 251.09409 157.8
[M]- 251.09519 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