CID 74081

1,4-diacetoxy-2-butyne

Structural Information

Molecular Formula
C8H10O4
SMILES
CC(=O)OCC#CCOC(=O)C
InChI
InChI=1S/C8H10O4/c1-7(9)11-5-3-4-6-12-8(2)10/h5-6H2,1-2H3
InChIKey
TVIMIQVBDDNCCR-UHFFFAOYSA-N
Compound name
4-acetyloxybut-2-ynyl acetate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

361
Patents

170.0579 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.065176 133.4
[M+Na]+ 193.047118 142.6
[M-H]- 169.050624 133.2
[M+NH4]+ 188.091723 151.8
[M+K]+ 209.021058 142.3
[M+H-H2O]+ 153.055160 122.7
[M+HCOO]- 215.056101 150.7
[M+CH3COO]- 229.071751 185.3
[M+Na-2H]- 191.032566 136.8
[M]+ 170.05735142 132.1
[M]- 170.05844858 132.1
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