CID 52413

2-chloro-2-methylbutanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

248
Patents

136.02911 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.03639 124.2
[M+Na]+ 159.01833 132.8
[M-H]- 135.02183 123.7
[M+NH4]+ 154.06293 146.4
[M+K]+ 174.99227 130.9
[M+H-H2O]+ 119.02637 121.9
[M+HCOO]- 181.02731 140.6
[M+CH3COO]- 195.04296 169.5
[M+Na-2H]- 157.00378 130.5
[M]+ 136.02856 126.1
[M]- 136.02966 126.1
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