CID 83542

3-chloropivalic acid

Structural Information

Molecular Formula
C5H9ClO2
SMILES
CC(C)(CCl)C(=O)O
InChI
InChI=1S/C5H9ClO2/c1-5(2,3-6)4(7)8/h3H2,1-2H3,(H,7,8)
InChIKey
YBJGQSNSAWZZHL-UHFFFAOYSA-N
Compound name
3-chloro-2,2-dimethylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

560
Patents

136.02911 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.03639 124.9
[M+Na]+ 159.01833 135.4
[M+NH4]+ 154.06293 132.6
[M+K]+ 174.99227 131.2
[M-H]- 135.02183 123.0
[M+Na-2H]- 157.00378 128.4
[M]+ 136.02856 125.9
[M]- 136.02966 125.9
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

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