CID 313493

2-chloro-3-methylbutanoic acid

Structural Information

Molecular Formula
C5H9ClO2
SMILES
CC(C)C(C(=O)O)Cl
InChI
InChI=1S/C5H9ClO2/c1-3(2)4(6)5(7)8/h3-4H,1-2H3,(H,7,8)
InChIKey
DDTJFSPKEIAZAM-UHFFFAOYSA-N
Compound name
2-chloro-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1506
Patents

136.02911 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.036386 124.3
[M+Na]+ 159.018328 131.9
[M-H]- 135.021834 123.6
[M+NH4]+ 154.062933 146.2
[M+K]+ 174.992268 130.5
[M+H-H2O]+ 119.026370 121.5
[M+HCOO]- 181.027311 140.2
[M+CH3COO]- 195.042961 171.0
[M+Na-2H]- 157.003776 127.4
[M]+ 136.02856142 125.4
[M]- 136.02965858 125.4
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

patents stripe