CID 7018870

2-butynyl acetate

Structural Information

Molecular Formula
C6H8O2
SMILES
CC#CCOC(=O)C
InChI
InChI=1S/C6H8O2/c1-3-4-5-8-6(2)7/h5H2,1-2H3
InChIKey
ZSMZQEFXKCGILJ-UHFFFAOYSA-N
Compound name
but-2-ynyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

465
Patents

112.05243 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.05971 121.2
[M+Na]+ 135.04165 131.6
[M+NH4]+ 130.08625 125.5
[M+K]+ 151.01559 123.8
[M-H]- 111.04515 112.6
[M+Na-2H]- 133.02710 122.6
[M]+ 112.05188 119.2
[M]- 112.05298 119.2
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