CID 138631

2-butanone, 3-chloro-3-methyl-

Structural Information

Molecular Formula
C5H9ClO
SMILES
CC(=O)C(C)(C)Cl
InChI
InChI=1S/C5H9ClO/c1-4(7)5(2,3)6/h1-3H3
InChIKey
FTJRNNIDCLELRD-UHFFFAOYSA-N
Compound name
3-chloro-3-methylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

120.034195 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.04147 120.3
[M+Na]+ 143.02341 129.4
[M-H]- 119.02692 121.3
[M+NH4]+ 138.06802 144.0
[M+K]+ 158.99735 127.9
[M+H-H2O]+ 103.03146 118.0
[M+HCOO]- 165.03240 137.9
[M+CH3COO]- 179.04805 170.3
[M+Na-2H]- 141.00886 127.2
[M]+ 120.03365 122.7
[M]- 120.03474 122.7
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