CID 12404425

1,1-dimethoxy-4-methylpentan-3-one

Structural Information

Molecular Formula
C8H16O3
SMILES
CC(C)C(=O)CC(OC)OC
InChI
InChI=1S/C8H16O3/c1-6(2)7(9)5-8(10-3)11-4/h6,8H,5H2,1-4H3
InChIKey
UXDOCHQFVMKVKD-UHFFFAOYSA-N
Compound name
1,1-dimethoxy-4-methylpentan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

160.10994 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.11722 136.0
[M+Na]+ 183.09916 142.0
[M-H]- 159.10266 136.2
[M+NH4]+ 178.14376 156.8
[M+K]+ 199.07310 143.5
[M+H-H2O]+ 143.10720 131.2
[M+HCOO]- 205.10814 157.1
[M+CH3COO]- 219.12379 180.8
[M+Na-2H]- 181.08461 138.3
[M]+ 160.10939 139.8
[M]- 160.11049 139.8
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