CID 83542

13511-38-1

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
3
Annotation Hits

0
References

693
Patents

136.02911 Da
Monoisotopic Mass

1.2
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

literature stripe

Patent stripe

patents stripe