CID 25150216

Methyl 3-(4-ethynylphenyl)propanoate

Structural Information

Molecular Formula
C12H12O2
SMILES
COC(=O)CCC1=CC=C(C=C1)C#C
InChI
InChI=1S/C12H12O2/c1-3-10-4-6-11(7-5-10)8-9-12(13)14-2/h1,4-7H,8-9H2,2H3
InChIKey
AEQLLXBBEQSUNW-UHFFFAOYSA-N
Compound name
methyl 3-(4-ethynylphenyl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

188.08372 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.090996 141.6
[M+Na]+ 211.072938 151.6
[M-H]- 187.076444 143.8
[M+NH4]+ 206.117543 159.3
[M+K]+ 227.046878 147.7
[M+H-H2O]+ 171.080980 129.9
[M+HCOO]- 233.081921 159.3
[M+CH3COO]- 247.097571 191.1
[M+Na-2H]- 209.058386 145.5
[M]+ 188.08317142 138.2
[M]- 188.08426858 138.2
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

patents stripe