CID 11172410

Methyl 4-(2-phenylethynyl)benzoate

Structural Information

Molecular Formula
C16H12O2
SMILES
COC(=O)C1=CC=C(C=C1)C#CC2=CC=CC=C2
InChI
InChI=1S/C16H12O2/c1-18-16(17)15-11-9-14(10-12-15)8-7-13-5-3-2-4-6-13/h2-6,9-12H,1H3
InChIKey
IOMGFEKBYSHGLF-UHFFFAOYSA-N
Compound name
methyl 4-(2-phenylethynyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

236.08372 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.09100 158.2
[M+Na]+ 259.07294 168.3
[M-H]- 235.07644 162.4
[M+NH4]+ 254.11754 173.6
[M+K]+ 275.04688 161.8
[M+H-H2O]+ 219.08098 144.9
[M+HCOO]- 281.08192 175.7
[M+CH3COO]- 295.09757 196.8
[M+Na-2H]- 257.05839 161.7
[M]+ 236.08317 153.2
[M]- 236.08427 153.2
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

No patent data available for this compound.