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]+ 157.122316 136.6
[M+Na]+ 179.104258 141.7
[M-H]- 155.107764 140.1
[M+NH4]+ 174.148863 157.8
[M+K]+ 195.078198 142.6
[M+H-H2O]+ 139.112300 131.6
[M+HCOO]- 201.113241 156.7
[M+CH3COO]- 215.128891 177.0
[M+Na-2H]- 177.089706 139.0
[M]+ 156.11449142 135.8
[M]- 156.11558858 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