CID 85329

Ethyl hex-2-ynoate

Structural Information

Molecular Formula
C8H12O2
SMILES
CCCC#CC(=O)OCC
InChI
InChI=1S/C8H12O2/c1-3-5-6-7-8(9)10-4-2/h3-5H2,1-2H3
InChIKey
ZFMNCZDBAHELNX-UHFFFAOYSA-N
Compound name
ethyl hex-2-ynoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

77
Patents

140.08372 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.09100 128.3
[M+Na]+ 163.07294 137.6
[M-H]- 139.07644 128.1
[M+NH4]+ 158.11754 148.0
[M+K]+ 179.04688 136.4
[M+H-H2O]+ 123.08098 117.9
[M+HCOO]- 185.08192 145.9
[M+CH3COO]- 199.09757 182.4
[M+Na-2H]- 161.05839 132.9
[M]+ 140.08317 125.7
[M]- 140.08427 125.7
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.