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
2
Annotation Hits

4
References

842
Patents

106.01854 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 107.025816 116.4
[M+Na]+ 129.007758 125.3
[M-H]- 105.011264 117.0
[M+NH4]+ 124.052363 140.4
[M+K]+ 144.981698 123.8
[M+H-H2O]+ 89.015800 113.5
[M+HCOO]- 151.016741 135.8
[M+CH3COO]- 165.032391 167.0
[M+Na-2H]- 126.993206 123.1
[M]+ 106.01799142 118.7
[M]- 106.01908858 118.7
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