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

61
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

literature stripe

Patent stripe

patents stripe