CID 17290

2,2-dichlorobutanoic acid

Structural Information

Molecular Formula
C4H6Cl2O2
SMILES
CCC(C(=O)O)(Cl)Cl
InChI
InChI=1S/C4H6Cl2O2/c1-2-4(5,6)3(7)8/h2H2,1H3,(H,7,8)
InChIKey
OBLYWUBMZGHQDN-UHFFFAOYSA-N
Compound name
2,2-dichlorobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

328
Patents

155.97449 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.981766 124.8
[M+Na]+ 178.963708 134.1
[M-H]- 154.967214 123.9
[M+NH4]+ 174.008313 146.5
[M+K]+ 194.937648 130.7
[M+H-H2O]+ 138.971750 123.5
[M+HCOO]- 200.972691 136.5
[M+CH3COO]- 214.988341 171.5
[M+Na-2H]- 176.949156 130.9
[M]+ 155.97394142 127.1
[M]- 155.97503858 127.1
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