CID 5148802

3-(prop-2-yn-1-yl)pentane-2,4-dione

Structural Information

Molecular Formula
C8H10O2
SMILES
CC(=O)C(CC#C)C(=O)C
InChI
InChI=1S/C8H10O2/c1-4-5-8(6(2)9)7(3)10/h1,8H,5H2,2-3H3
InChIKey
LRBJQLKQIUOQAV-UHFFFAOYSA-N
Compound name
3-prop-2-ynylpentane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

138.06808 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.07536 128.8
[M+Na]+ 161.05730 137.6
[M-H]- 137.06080 128.7
[M+NH4]+ 156.10190 148.1
[M+K]+ 177.03124 136.6
[M+H-H2O]+ 121.06534 118.5
[M+HCOO]- 183.06628 144.7
[M+CH3COO]- 197.08193 184.9
[M+Na-2H]- 159.04275 130.9
[M]+ 138.06753 124.5
[M]- 138.06863 124.5
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