CID 7909

4-methyl-2-pentanone

Structural Information

Molecular Formula
C6H12O
SMILES
CC(C)CC(=O)C
InChI
InChI=1S/C6H12O/c1-5(2)4-6(3)7/h5H,4H2,1-3H3
InChIKey
NTIZESTWPVYFNL-UHFFFAOYSA-N
Compound name
4-methylpentan-2-one
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

269
References

44016
Patents

100.08881 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.09609 120.4
[M+Na]+ 123.07803 127.5
[M-H]- 99.081534 121.0
[M+NH4]+ 118.12263 143.8
[M+K]+ 139.05197 128.2
[M+H-H2O]+ 83.086070 116.4
[M+HCOO]- 145.08701 142.7
[M+CH3COO]- 159.10266 170.0
[M+Na-2H]- 121.06348 125.1
[M]+ 100.08826 121.1
[M]- 100.08936 121.1
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

No patent data available for this compound.