CID 69219

1-chlorobutan-2-one

Structural Information

Molecular Formula
C4H7ClO
SMILES
CCC(=O)CCl
InChI
InChI=1S/C4H7ClO/c1-2-4(6)3-5/h2-3H2,1H3
InChIKey
AALRHBLMAVGWRR-UHFFFAOYSA-N
Compound name
1-chlorobutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

609
Patents

106.01854 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 107.02582 116.2
[M+Na]+ 129.00776 128.3
[M+NH4]+ 124.05236 125.3
[M+K]+ 144.98170 122.3
[M-H]- 105.01126 116.1
[M+Na-2H]- 126.99321 121.3
[M]+ 106.01799 118.1
[M]- 106.01909 118.1
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