CID 575057

6-methyl-3-propan-2-yloxan-2-one

Structural Information

Molecular Formula
C9H16O2
SMILES
CC1CCC(C(=O)O1)C(C)C
InChI
InChI=1S/C9H16O2/c1-6(2)8-5-4-7(3)11-9(8)10/h6-8H,4-5H2,1-3H3
InChIKey
ZGGSUJMJDJHZNZ-UHFFFAOYSA-N
Compound name
6-methyl-3-propan-2-yloxan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

156.11504 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.122316 133.3
[M+Na]+ 179.104258 139.6
[M-H]- 155.107764 137.4
[M+NH4]+ 174.148863 153.3
[M+K]+ 195.078198 140.3
[M+H-H2O]+ 139.112300 128.3
[M+HCOO]- 201.113241 152.3
[M+CH3COO]- 215.128891 178.7
[M+Na-2H]- 177.089706 137.1
[M]+ 156.11449142 131.9
[M]- 156.11558858 131.9
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