CID 3262842

But-3-yn-1-yl acetate

Structural Information

Molecular Formula
C6H8O2
SMILES
CC(=O)OCCC#C
InChI
InChI=1S/C6H8O2/c1-3-4-5-8-6(2)7/h1H,4-5H2,2H3
InChIKey
SNGNSVDRPMTMGW-UHFFFAOYSA-N
Compound name
but-3-ynyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

377
Patents

112.05243 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.059706 119.6
[M+Na]+ 135.041648 129.4
[M-H]- 111.045154 119.7
[M+NH4]+ 130.086253 140.1
[M+K]+ 151.015588 128.7
[M+H-H2O]+ 95.049690 109.5
[M+HCOO]- 157.050631 137.7
[M+CH3COO]- 171.066281 178.2
[M+Na-2H]- 133.027096 125.2
[M]+ 112.05188142 116.4
[M]- 112.05297858 116.4
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