CID 11829379

1-chlorobut-3-en-2-one

Structural Information

Molecular Formula
C4H5ClO
SMILES
C=CC(=O)CCl
InChI
InChI=1S/C4H5ClO/c1-2-4(6)3-5/h2H,1,3H2
InChIKey
SEVIEHFDUHCSCV-UHFFFAOYSA-N
Compound name
1-chlorobut-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

352
Patents

104.00289 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 105.01017 114.9
[M+Na]+ 126.99211 124.1
[M-H]- 102.99561 115.6
[M+NH4]+ 122.03671 138.9
[M+K]+ 142.96605 122.0
[M+H-H2O]+ 87.000150 112.2
[M+HCOO]- 149.00109 134.5
[M+CH3COO]- 163.01674 166.1
[M+Na-2H]- 124.97756 121.6
[M]+ 104.00234 116.6
[M]- 104.00344 116.6
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