CID 20026

3-chloro-2-butanone

Structural Information

Molecular Formula
C4H7ClO
SMILES
CC(C(=O)C)Cl
InChI
InChI=1S/C4H7ClO/c1-3(5)4(2)6/h3H,1-2H3
InChIKey
OIMRLHCSLQUXLL-UHFFFAOYSA-N
Compound name
3-chlorobutan-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

1418
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 116.1
[M+Na]+ 129.00776 124.8
[M-H]- 105.01126 116.9
[M+NH4]+ 124.05236 140.1
[M+K]+ 144.98170 123.8
[M+H-H2O]+ 89.015800 113.4
[M+HCOO]- 151.01674 134.6
[M+CH3COO]- 165.03239 167.9
[M+Na-2H]- 126.99321 121.6
[M]+ 106.01799 117.9
[M]- 106.01909 117.9
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