CID 105411

3-chloro-2-(chloromethyl)-2-methylpropanoic acid

Structural Information

Molecular Formula
C5H8Cl2O2
SMILES
CC(CCl)(CCl)C(=O)O
InChI
InChI=1S/C5H8Cl2O2/c1-5(2-6,3-7)4(8)9/h2-3H2,1H3,(H,8,9)
InChIKey
DDSPBKFTRPWDLI-UHFFFAOYSA-N
Compound name
3-chloro-2-(chloromethyl)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

69
Patents

169.99013 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.997406 129.6
[M+Na]+ 192.979348 138.4
[M-H]- 168.982854 128.4
[M+NH4]+ 188.023953 150.7
[M+K]+ 208.953288 134.7
[M+H-H2O]+ 152.987390 128.0
[M+HCOO]- 214.988331 140.9
[M+CH3COO]- 229.003981 174.5
[M+Na-2H]- 190.964796 135.1
[M]+ 169.98958142 132.2
[M]- 169.99067858 132.2
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