CID 20283480

3-chloro-3-methylbutanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

136.02911 Da
Monoisotopic Mass

0.9
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

No literature data available for this compound.

Patent stripe

patents stripe