CID 90840

3-propyloxan-2-one

Structural Information

Molecular Formula
C8H14O2
SMILES
CCCC1CCCOC1=O
InChI
InChI=1S/C8H14O2/c1-2-4-7-5-3-6-10-8(7)9/h7H,2-6H2,1H3
InChIKey
LANLMKRVDNOZFB-UHFFFAOYSA-N
Compound name
3-propyloxan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

73
Patents

142.09938 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.10666 129.2
[M+Na]+ 165.08860 135.2
[M-H]- 141.09210 133.0
[M+NH4]+ 160.13320 149.5
[M+K]+ 181.06254 135.7
[M+H-H2O]+ 125.09664 124.0
[M+HCOO]- 187.09758 149.5
[M+CH3COO]- 201.11323 173.6
[M+Na-2H]- 163.07405 135.5
[M]+ 142.09883 127.7
[M]- 142.09993 127.7
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