CID 11171023

3-chlorobutanoyl chloride

Structural Information

Molecular Formula
C4H6Cl2O
SMILES
CC(CC(=O)Cl)Cl
InChI
InChI=1S/C4H6Cl2O/c1-3(5)2-4(6)7/h3H,2H2,1H3
InChIKey
ATANUYPSKXKEDC-UHFFFAOYSA-N
Compound name
3-chlorobutanoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

198
Patents

139.97957 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.98685 122.2
[M+Na]+ 162.96879 134.3
[M+NH4]+ 158.01339 131.1
[M+K]+ 178.94273 128.5
[M-H]- 138.97229 121.6
[M+Na-2H]- 160.95424 126.8
[M]+ 139.97902 124.2
[M]- 139.98012 124.2
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

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