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

247
Patents

136.02911 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.036386 124.2
[M+Na]+ 159.018328 132.8
[M-H]- 135.021834 123.7
[M+NH4]+ 154.062933 146.4
[M+K]+ 174.992268 130.9
[M+H-H2O]+ 119.026370 121.9
[M+HCOO]- 181.027311 140.6
[M+CH3COO]- 195.042961 169.5
[M+Na-2H]- 157.003776 130.5
[M]+ 136.02856142 126.1
[M]- 136.02965858 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