CID 76612

Methyl 4-chlorobutyrate

Structural Information

Molecular Formula
C5H9ClO2
SMILES
COC(=O)CCCCl
InChI
InChI=1S/C5H9ClO2/c1-8-5(7)3-2-4-6/h2-4H2,1H3
InChIKey
ZZUYIRISBMWFMV-UHFFFAOYSA-N
Compound name
methyl 4-chlorobutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

748
Patents

136.02911 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.03639 123.7
[M+Na]+ 159.01833 135.0
[M+NH4]+ 154.06293 132.0
[M+K]+ 174.99227 129.3
[M-H]- 135.02183 122.9
[M+Na-2H]- 157.00378 127.9
[M]+ 136.02856 125.2
[M]- 136.02966 125.2
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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