CID 165822716

Methyl 4-ethynylnaphthalene-1-carboxylate

Structural Information

Molecular Formula
C14H10O2
SMILES
COC(=O)C1=CC=C(C2=CC=CC=C21)C#C
InChI
InChI=1S/C14H10O2/c1-3-10-8-9-13(14(15)16-2)12-7-5-4-6-11(10)12/h1,4-9H,2H3
InChIKey
CBLNKOSUHKQWHU-UHFFFAOYSA-N
Compound name
methyl 4-ethynylnaphthalene-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

210.06808 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.075356 148.7
[M+Na]+ 233.057298 160.4
[M-H]- 209.060804 151.8
[M+NH4]+ 228.101903 166.6
[M+K]+ 249.031238 154.1
[M+H-H2O]+ 193.065340 136.9
[M+HCOO]- 255.066281 165.5
[M+CH3COO]- 269.081931 195.3
[M+Na-2H]- 231.042746 153.5
[M]+ 210.06753142 145.1
[M]- 210.06862858 145.1
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.