CID 53970358

Methyl 2-(4-ethynylphenyl)acetate

Structural Information

Molecular Formula
C11H10O2
SMILES
COC(=O)CC1=CC=C(C=C1)C#C
InChI
InChI=1S/C11H10O2/c1-3-9-4-6-10(7-5-9)8-11(12)13-2/h1,4-7H,8H2,2H3
InChIKey
JREQRTIHRUYCFD-UHFFFAOYSA-N
Compound name
methyl 2-(4-ethynylphenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

174.06808 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.075356 137.5
[M+Na]+ 197.057298 147.9
[M-H]- 173.060804 139.9
[M+NH4]+ 192.101903 155.7
[M+K]+ 213.031238 144.3
[M+H-H2O]+ 157.065340 126.0
[M+HCOO]- 219.066281 155.5
[M+CH3COO]- 233.081931 188.4
[M+Na-2H]- 195.042746 141.9
[M]+ 174.06753142 133.8
[M]- 174.06862858 133.8
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