CID 10607640

Ethyl 4-phenylbut-2-ynoate

Structural Information

Molecular Formula
C12H12O2
SMILES
CCOC(=O)C#CCC1=CC=CC=C1
InChI
InChI=1S/C12H12O2/c1-2-14-12(13)10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,9H2,1H3
InChIKey
FTCCQRCYCSPLDX-UHFFFAOYSA-N
Compound name
ethyl 4-phenylbut-2-ynoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

188.08372 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.09100 143.1
[M+Na]+ 211.07294 152.5
[M-H]- 187.07644 145.1
[M+NH4]+ 206.11754 160.7
[M+K]+ 227.04688 148.5
[M+H-H2O]+ 171.08098 131.2
[M+HCOO]- 233.08192 160.8
[M+CH3COO]- 247.09757 188.9
[M+Na-2H]- 209.05839 147.5
[M]+ 188.08317 139.3
[M]- 188.08427 139.3
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