CID 14063315

4-methoxy-3-methylbutan-2-one

Structural Information

Molecular Formula
C6H12O2
SMILES
CC(COC)C(=O)C
InChI
InChI=1S/C6H12O2/c1-5(4-8-3)6(2)7/h5H,4H2,1-3H3
InChIKey
QFHUGPZHHLXOBK-UHFFFAOYSA-N
Compound name
4-methoxy-3-methylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

80
Patents

116.08373 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.09101 123.6
[M+Na]+ 139.07295 130.7
[M-H]- 115.07645 124.1
[M+NH4]+ 134.11755 146.3
[M+K]+ 155.04689 131.8
[M+H-H2O]+ 99.080990 119.3
[M+HCOO]- 161.08193 146.1
[M+CH3COO]- 175.09758 172.0
[M+Na-2H]- 137.05840 128.3
[M]+ 116.08318 125.8
[M]- 116.08428 125.8
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