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

78
Patents

188.08372 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.09100 141.6
[M+Na]+ 211.07294 151.6
[M-H]- 187.07644 143.8
[M+NH4]+ 206.11754 159.3
[M+K]+ 227.04688 147.7
[M+H-H2O]+ 171.08098 129.9
[M+HCOO]- 233.08192 159.3
[M+CH3COO]- 247.09757 191.1
[M+Na-2H]- 209.05839 145.5
[M]+ 188.08317 138.2
[M]- 188.08427 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