CID 11271

2,4-dimethyl-3-pentanone

Structural Information

Molecular Formula
C7H14O
SMILES
CC(C)C(=O)C(C)C
InChI
InChI=1S/C7H14O/c1-5(2)7(8)6(3)4/h5-6H,1-4H3
InChIKey
HXVNBWAKAOHACI-UHFFFAOYSA-N
Compound name
2,4-dimethylpentan-3-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

8
References

50256
Patents

114.10446 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.11174 124.9
[M+Na]+ 137.09368 131.5
[M-H]- 113.09718 125.5
[M+NH4]+ 132.13828 147.8
[M+K]+ 153.06762 132.3
[M+H-H2O]+ 97.101720 120.9
[M+HCOO]- 159.10266 145.9
[M+CH3COO]- 173.11831 174.0
[M+Na-2H]- 135.07913 127.9
[M]+ 114.10391 125.4
[M]- 114.10501 125.4
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