CID 12466598

1-chloro-3-methylbutan-2-one

Structural Information

Molecular Formula
C5H9ClO
SMILES
CC(C)C(=O)CCl
InChI
InChI=1S/C5H9ClO/c1-4(2)5(7)3-6/h4H,3H2,1-2H3
InChIKey
GGTWUPLPAPTFAR-UHFFFAOYSA-N
Compound name
1-chloro-3-methylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

277
Patents

120.034195 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.04147 120.9
[M+Na]+ 143.02341 129.2
[M-H]- 119.02692 121.5
[M+NH4]+ 138.06802 144.3
[M+K]+ 158.99735 127.9
[M+H-H2O]+ 103.03146 118.0
[M+HCOO]- 165.03240 139.1
[M+CH3COO]- 179.04805 170.9
[M+Na-2H]- 141.00886 125.9
[M]+ 120.03365 123.1
[M]- 120.03474 123.1
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