CID 19993349

6-butyl-1,4-dioxan-2-one

Structural Information

Molecular Formula
C8H14O3
SMILES
CCCCC1COCC(=O)O1
InChI
InChI=1S/C8H14O3/c1-2-3-4-7-5-10-6-8(9)11-7/h7H,2-6H2,1H3
InChIKey
XTCQDNHLNWLJMO-UHFFFAOYSA-N
Compound name
6-butyl-1,4-dioxan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

158.0943 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.101576 132.9
[M+Na]+ 181.083518 138.9
[M-H]- 157.087024 137.3
[M+NH4]+ 176.128123 151.2
[M+K]+ 197.057458 140.8
[M+H-H2O]+ 141.091560 127.5
[M+HCOO]- 203.092501 152.5
[M+CH3COO]- 217.108151 175.8
[M+Na-2H]- 179.068966 140.1
[M]+ 158.09375142 133.5
[M]- 158.09484858 133.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe