CID 136665

2-pentanone, 3,3,4,4-tetramethyl-

Structural Information

Molecular Formula
C9H18O
SMILES
CC(=O)C(C)(C)C(C)(C)C
InChI
InChI=1S/C9H18O/c1-7(10)9(5,6)8(2,3)4/h1-6H3
InChIKey
VVCKMVBQLNBXOE-UHFFFAOYSA-N
Compound name
3,3,4,4-tetramethylpentan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

142.13577 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.143046 131.7
[M+Na]+ 165.124988 138.9
[M-H]- 141.128494 132.5
[M+NH4]+ 160.169593 154.0
[M+K]+ 181.098928 139.2
[M+H-H2O]+ 125.133030 128.6
[M+HCOO]- 187.133971 151.1
[M+CH3COO]- 201.149621 178.3
[M+Na-2H]- 163.110436 137.8
[M]+ 142.13522142 133.4
[M]- 142.13631858 133.4
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