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

54
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

literature stripe

Patent stripe

patents stripe