CID 60798391

3-methyl-1-(oxolan-2-yl)butan-2-one

Structural Information

Molecular Formula
C9H16O2
SMILES
CC(C)C(=O)CC1CCCO1
InChI
InChI=1S/C9H16O2/c1-7(2)9(10)6-8-4-3-5-11-8/h7-8H,3-6H2,1-2H3
InChIKey
YCMDQIOSDZRHLZ-UHFFFAOYSA-N
Compound name
3-methyl-1-(oxolan-2-yl)butan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

156.11504 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.12232 136.6
[M+Na]+ 179.10426 141.7
[M-H]- 155.10776 140.1
[M+NH4]+ 174.14886 157.8
[M+K]+ 195.07820 142.6
[M+H-H2O]+ 139.11230 131.6
[M+HCOO]- 201.11324 156.7
[M+CH3COO]- 215.12889 177.0
[M+Na-2H]- 177.08971 139.0
[M]+ 156.11449 135.8
[M]- 156.11559 135.8
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